(2S)-2-[[(1R)-1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid

C27H24F3N3O3 — CID 56600373

IUPAC(2S)-2-[[(1R)-1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid
SMILESCc1ccccc1-c1ccc(-c2nc(-c3ccc([C@@H](C)N[C@@H](C)C(=O)O)cc3)no2)cc1C(F)(F)F
InChIInChI=1S/C27H24F3N3O3/c1-15-6-4-5-7-21(15)22-13-12-20(14-23(22)27(28,29)30)25-32-24(33-36-25)19-10-8-18(9-11-19)16(2)31-17(3)26(34)35/h4-14,16-17,31H,1-3H3,(H,34,35)/t16-,17+/m1/s1
InChIKeyKQRJZUQGFXNPIF-SJORKVTESA-N
MW495.50 g/mol
LogP6.52
Rot. Bonds7

About (2S)-2-[[(1R)-1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid

(2S)-2-[[(1R)-1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid (PubChem CID 56600373) has the molecular formula C27H24F3N3O3 and a molecular weight of 495.50 g/mol. Its IUPAC name is (2S)-2-[[(1R)-1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1R)-1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid
PubChem CID56600373
Molecular FormulaC27H24F3N3O3
Molecular Weight495.50 g/mol
Exact Mass495.18
IUPAC Name(2S)-2-[[(1R)-1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid
SMILESCc1ccccc1-c1ccc(-c2nc(-c3ccc([C@@H](C)N[C@@H](C)C(=O)O)cc3)no2)cc1C(F)(F)F
InChIInChI=1S/C27H24F3N3O3/c1-15-6-4-5-7-21(15)22-13-12-20(14-23(22)27(28,29)30)25-32-24(33-36-25)19-10-8-18(9-11-19)16(2)31-17(3)26(34)35/h4-14,16-17,31H,1-3H3,(H,34,35)/t16-,17+/m1/s1
InChIKeyKQRJZUQGFXNPIF-SJORKVTESA-N
XLogP6.52
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.50
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]propanoic acid
CID 121306602
methyl 2-[methyl-[1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoate
CID 66652871
(2R)-2-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid
CID 56601976
(2S)-2-[ethyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid
CID 56599581
1-[4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanamine
CID 66652647
(2S)-2-[methyl-[[3-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid
CID 56602379
[2-methyl-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol
CID 66678083
(2S)-2-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-3-methylbutanoic acid;hydrochloride
CID 172795864
3-(2-methoxyphenyl)-5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 25256391
2-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-2-methylpropanoic acid
CID 56601174
2-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-3,3-dimethylbutanoic acid
CID 66678544
2-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-2-methylbutanoic acid
CID 123463426

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(1R)-1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid (CID 56600373) is (2S)-2-[[(1R)-1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(1R)-1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(1R)-1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid is Cc1ccccc1-c1ccc(-c2nc(-c3ccc([C@@H](C)N[C@@H](C)C(=O)O)cc3)no2)cc1C(F)(F)F.
What is the InChIKey of (2S)-2-[[(1R)-1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid?
The InChIKey is KQRJZUQGFXNPIF-SJORKVTESA-N. The full InChI is InChI=1S/C27H24F3N3O3/c1-15-6-4-5-7-21(15)22-13-12-20(14-23(22)27(28,29)30)25-32-24(33-36-25)19-10-8-18(9-11-19)16(2)31-17(3)26(34)35/h4-14,16-17,31H,1-3H3,(H,34,35)/t16-,17+/m1/s1.
What are the key properties of (2S)-2-[[(1R)-1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid?
(2S)-2-[[(1R)-1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid has a molecular weight of 495.50 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid is sourced from PubChem (CID 56600373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).