(2S)-2-[[3-[(E)-2-[3-(1,2-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(3S)-4-hydroxy-3-methyl-3-[[3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]butan-2-one;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid

C164H162F12N14O19 — CID 157202848

IUPAC(2S)-2-[[3-[(E)-2-[3-(1,2-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(3S)-4-hydroxy-3-methyl-3-[[3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]butan-2-one;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
SMILESCC(=O)[C@](C)(CO)NCc1ccc(C(F)(F)F)c(/C=C/c2cccc(-c3ccc4nc(C)oc4c3)c2C)c1.Cc1c(/C=C/c2cc(CN[C@@](C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1ccc2cn(C)nc2c1.Cc1c(/C=C/c2cc(CN[C@@](C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1cccnc1.Cc1c(/C=C/c2cc(CN[C@@](C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1cnccn1.Cc1ccc(CN[C@@](C)(CO)C(=O)O)cc1/C=C/c1cccc(-c2ccc3cnoc3c2)c1C.Cc1ccc(CN[C@@](C)(CO)C(=O)O)cc1/C=C/c1cccc(-c2ccccn2)c1C
InChIInChI=1S/C30H29F3N2O3.C29H28F3N3O3.C28H28N2O4.C26H25F3N2O3.C26H28N2O3.C25H24F3N3O3/c1-18-22(6-5-7-25(18)23-11-13-27-28(15-23)38-20(3)35-27)9-10-24-14-21(8-12-26(24)30(31,32)33)16-34-29(4,17-36)19(2)37;1-18-20(5-4-6-24(18)21-9-11-23-16-35(3)34-26(23)14-21)8-10-22-13-19(7-12-25(22)29(30,31)32)15-33-28(2,17-36)27(37)38;1-18-7-8-20(15-29-28(3,17-31)27(32)33)13-22(18)10-9-21-5-4-6-25(19(21)2)23-11-12-24-16-30-34-26(24)14-23;1-17-19(5-3-7-22(17)21-6-4-12-30-15-21)9-10-20-13-18(8-11-23(20)26(27,28)29)14-31-25(2,16-32)24(33)34;1-18-10-11-20(16-28-26(3,17-29)25(30)31)15-22(18)13-12-21-7-6-8-23(19(21)2)24-9-4-5-14-27-24;1-16-18(4-3-5-20(16)22-14-29-10-11-30-22)7-8-19-12-17(6-9-21(19)25(26,27)28)13-31-24(2,15-32)23(33)34/h5-15,34,36H,16-17H2,1-4H3;4-14,16,33,36H,15,17H2,1-3H3,(H,37,38);4-14,16,29,31H,15,17H2,1-3H3,(H,32,33);3-13,15,31-32H,14,16H2,1-2H3,(H,33,34);4-15,28-29H,16-17H2,1-3H3,(H,30,31);3-12,14,31-32H,13,15H2,1-2H3,(H,33,34)/b10-9+;10-8+;2*10-9+;13-12+;8-7+/t29-;2*28-;25-;26-;24-/m000000/s1
InChIKeyAQZQVJQWZJGYOY-OKJWSHBXSA-N
MW2861.15 g/mol
LogP31.80
Rot. Bonds48

About (2S)-2-[[3-[(E)-2-[3-(1,2-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(3S)-4-hydroxy-3-methyl-3-[[3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]butan-2-one;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid

(2S)-2-[[3-[(E)-2-[3-(1,2-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(3S)-4-hydroxy-3-methyl-3-[[3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]butan-2-one;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid (PubChem CID 157202848) has the molecular formula C164H162F12N14O19 and a molecular weight of 2861.15 g/mol. Its IUPAC name is (2S)-2-[[3-[(E)-2-[3-(1,2-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(3S)-4-hydroxy-3-methyl-3-[[3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]butan-2-one;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[(E)-2-[3-(1,2-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(3S)-4-hydroxy-3-methyl-3-[[3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]butan-2-one;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
PubChem CID157202848
Molecular FormulaC164H162F12N14O19
Molecular Weight2861.15 g/mol
Exact Mass2859.19
IUPAC Name(2S)-2-[[3-[(E)-2-[3-(1,2-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(3S)-4-hydroxy-3-methyl-3-[[3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]butan-2-one;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
SMILESCC(=O)[C@](C)(CO)NCc1ccc(C(F)(F)F)c(/C=C/c2cccc(-c3ccc4nc(C)oc4c3)c2C)c1.Cc1c(/C=C/c2cc(CN[C@@](C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1ccc2cn(C)nc2c1.Cc1c(/C=C/c2cc(CN[C@@](C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1cccnc1.Cc1c(/C=C/c2cc(CN[C@@](C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1cnccn1.Cc1ccc(CN[C@@](C)(CO)C(=O)O)cc1/C=C/c1cccc(-c2ccc3cnoc3c2)c1C.Cc1ccc(CN[C@@](C)(CO)C(=O)O)cc1/C=C/c1cccc(-c2ccccn2)c1C
InChIInChI=1S/C30H29F3N2O3.C29H28F3N3O3.C28H28N2O4.C26H25F3N2O3.C26H28N2O3.C25H24F3N3O3/c1-18-22(6-5-7-25(18)23-11-13-27-28(15-23)38-20(3)35-27)9-10-24-14-21(8-12-26(24)30(31,32)33)16-34-29(4,17-36)19(2)37;1-18-20(5-4-6-24(18)21-9-11-23-16-35(3)34-26(23)14-21)8-10-22-13-19(7-12-25(22)29(30,31)32)15-33-28(2,17-36)27(37)38;1-18-7-8-20(15-29-28(3,17-31)27(32)33)13-22(18)10-9-21-5-4-6-25(19(21)2)23-11-12-24-16-30-34-26(24)14-23;1-17-19(5-3-7-22(17)21-6-4-12-30-15-21)9-10-20-13-18(8-11-23(20)26(27,28)29)14-31-25(2,16-32)24(33)34;1-18-10-11-20(16-28-26(3,17-29)25(30)31)15-22(18)13-12-21-7-6-8-23(19(21)2)24-9-4-5-14-27-24;1-16-18(4-3-5-20(16)22-14-29-10-11-30-22)7-8-19-12-17(6-9-21(19)25(26,27)28)13-31-24(2,15-32)23(33)34/h5-15,34,36H,16-17H2,1-4H3;4-14,16,33,36H,15,17H2,1-3H3,(H,37,38);4-14,16,29,31H,15,17H2,1-3H3,(H,32,33);3-13,15,31-32H,14,16H2,1-2H3,(H,33,34);4-15,28-29H,16-17H2,1-3H3,(H,30,31);3-12,14,31-32H,13,15H2,1-2H3,(H,33,34)/b10-9+;10-8+;2*10-9+;13-12+;8-7+/t29-;2*28-;25-;26-;24-/m000000/s1
InChIKeyAQZQVJQWZJGYOY-OKJWSHBXSA-N
XLogP31.80
TPSA518.57 Ų
H-Bond Donors17
H-Bond Acceptors28
Rotatable Bonds48
Heavy Atoms209
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002861.15
LogP ≤ 531.80
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (2S)-2-[[3-[(E)-2-[3-(1,2-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(3S)-4-hydroxy-3-methyl-3-[[3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]butan-2-one;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[3-[(E)-2-[3-(1,2-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(3S)-4-hydroxy-3-methyl-3-[[3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]butan-2-one;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 161000186
CID 165088553
CID 165088553
3-[(E)-2-[3-(1,2-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde;3-[(E)-2-[3-[5-(ethenylamino)pyrazin-2-yl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde;3-[(E)-2-[3-[6-(ethenylamino)-3-pyridinyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde;6-[3-[(E)-2-(5-ethenyl-2-methylphenyl)ethenyl]-2-methylphenyl]-2-methyl-1,3-benzoxazole;methane;4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]benzaldehyde;4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]benzaldehyde;4-methyl-3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]benzaldehyde;4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]benzaldehyde
CID 167630019
3-[(E)-2-[3-(1,2-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde;3-[(E)-2-[3-[5-(ethenylamino)pyrazin-2-yl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde;3-[(E)-2-[3-[6-(ethenylamino)-3-pyridinyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde;6-[3-[(E)-2-(5-ethenyl-2-methylphenyl)ethenyl]-2-methylphenyl]-2-methyl-1,3-benzoxazole;4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]benzaldehyde;4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]benzaldehyde;4-methyl-3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]benzaldehyde;4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]benzaldehyde
CID 167693179
2-Ethyl-2-methyl-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]butanoic acid;2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid;2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]butanoic acid
CID 168009936
4-[4-(2,3-Dihydro-1-benzofuran-6-yl)pyrazol-1-yl]benzoic acid;methyl 4-[4-(1,3-benzoxazol-2-yl)pyrazol-1-yl]benzoate;methyl 4-[4-(3,5-difluorophenyl)pyrazol-1-yl]benzoate;methyl 4-(4-quinolin-4-ylpyrazol-1-yl)benzoate;1-[4-[4-(2-nitrophenyl)pyrazol-1-yl]phenyl]ethenol;3-(4-quinolin-2-ylpyrazol-1-yl)benzoic acid
CID 158242141
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-quinolin-4-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(2-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(3-fluoro-2-methylphenyl)-1,2-oxazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2-fluorophenyl)-2-methyl-1,3-oxazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-quinolin-5-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-quinolin-6-ylpyrazole-4-carboxamide
CID 160090083
6-Tert-butyl-1,2-benzoxazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-2-methylindazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine
CID 164973937
(2R)-2-ethyl-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]butanoic acid
CID 164987725
(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]pentan-2-one;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]butanoic acid
CID 165064533
(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]pentan-2-one;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]pentan-2-one;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]pentan-2-one
CID 167535327
(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]pentan-2-one;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]butanoic acid
CID 167667416

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[(E)-2-[3-(1,2-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(3S)-4-hydroxy-3-methyl-3-[[3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]butan-2-one;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
The IUPAC name of (2S)-2-[[3-[(E)-2-[3-(1,2-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(3S)-4-hydroxy-3-methyl-3-[[3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]butan-2-one;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid (CID 157202848) is (2S)-2-[[3-[(E)-2-[3-(1,2-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(3S)-4-hydroxy-3-methyl-3-[[3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]butan-2-one;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[3-[(E)-2-[3-(1,2-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(3S)-4-hydroxy-3-methyl-3-[[3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]butan-2-one;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
The canonical SMILES for (2S)-2-[[3-[(E)-2-[3-(1,2-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(3S)-4-hydroxy-3-methyl-3-[[3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]butan-2-one;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid is CC(=O)[C@](C)(CO)NCc1ccc(C(F)(F)F)c(/C=C/c2cccc(-c3ccc4nc(C)oc4c3)c2C)c1.Cc1c(/C=C/c2cc(CN[C@@](C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1ccc2cn(C)nc2c1.Cc1c(/C=C/c2cc(CN[C@@](C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1cccnc1.Cc1c(/C=C/c2cc(CN[C@@](C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1cnccn1.Cc1ccc(CN[C@@](C)(CO)C(=O)O)cc1/C=C/c1cccc(-c2ccc3cnoc3c2)c1C.Cc1ccc(CN[C@@](C)(CO)C(=O)O)cc1/C=C/c1cccc(-c2ccccn2)c1C.
What is the InChIKey of (2S)-2-[[3-[(E)-2-[3-(1,2-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(3S)-4-hydroxy-3-methyl-3-[[3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]butan-2-one;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
The InChIKey is AQZQVJQWZJGYOY-OKJWSHBXSA-N. The full InChI is InChI=1S/C30H29F3N2O3.C29H28F3N3O3.C28H28N2O4.C26H25F3N2O3.C26H28N2O3.C25H24F3N3O3/c1-18-22(6-5-7-25(18)23-11-13-27-28(15-23)38-20(3)35-27)9-10-24-14-21(8-12-26(24)30(31,32)33)16-34-29(4,17-36)19(2)37;1-18-20(5-4-6-24(18)21-9-11-23-16-35(3)34-26(23)14-21)8-10-22-13-19(7-12-25(22)29(30,31)32)15-33-28(2,17-36)27(37)38;1-18-7-8-20(15-29-28(3,17-31)27(32)33)13-22(18)10-9-21-5-4-6-25(19(21)2)23-11-12-24-16-30-34-26(24)14-23;1-17-19(5-3-7-22(17)21-6-4-12-30-15-21)9-10-20-13-18(8-11-23(20)26(27,28)29)14-31-25(2,16-32)24(33)34;1-18-10-11-20(16-28-26(3,17-29)25(30)31)15-22(18)13-12-21-7-6-8-23(19(21)2)24-9-4-5-14-27-24;1-16-18(4-3-5-20(16)22-14-29-10-11-30-22)7-8-19-12-17(6-9-21(19)25(26,27)28)13-31-24(2,15-32)23(33)34/h5-15,34,36H,16-17H2,1-4H3;4-14,16,33,36H,15,17H2,1-3H3,(H,37,38);4-14,16,29,31H,15,17H2,1-3H3,(H,32,33);3-13,15,31-32H,14,16H2,1-2H3,(H,33,34);4-15,28-29H,16-17H2,1-3H3,(H,30,31);3-12,14,31-32H,13,15H2,1-2H3,(H,33,34)/b10-9+;10-8+;2*10-9+;13-12+;8-7+/t29-;2*28-;25-;26-;24-/m000000/s1.
What are the key properties of (2S)-2-[[3-[(E)-2-[3-(1,2-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(3S)-4-hydroxy-3-methyl-3-[[3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]butan-2-one;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
(2S)-2-[[3-[(E)-2-[3-(1,2-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(3S)-4-hydroxy-3-methyl-3-[[3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]butan-2-one;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid has a molecular weight of 2861.15 g/mol, XLogP of 31.80, 48 rotatable bonds, 17 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[(E)-2-[3-(1,2-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(3S)-4-hydroxy-3-methyl-3-[[3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]butan-2-one;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid is sourced from PubChem (CID 157202848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).