(2S)-2-[[dideuterio-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]amino]-3-hydroxy-2-methylpropanoic acid

C27H26F3NO3 — CID 169298549

IUPAC(2S)-2-[[dideuterio-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]amino]-3-hydroxy-2-methylpropanoic acid
SMILES[2H]C([2H])(N[C@@](C)(CO)C(=O)O)c1ccc(C(F)(F)F)c(/C=C/c2cccc(-c3ccccc3)c2C)c1
InChIInChI=1S/C27H26F3NO3/c1-18-20(9-6-10-23(18)21-7-4-3-5-8-21)12-13-22-15-19(11-14-24(22)27(28,29)30)16-31-26(2,17-32)25(33)34/h3-15,31-32H,16-17H2,1-2H3,(H,33,34)/b13-12+/t26-/m0/s1/i16D2
InChIKeyITARRJJJADSSAW-XWEKUCMYSA-N
MW471.52 g/mol
LogP5.78
Rot. Bonds8

About (2S)-2-[[dideuterio-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]amino]-3-hydroxy-2-methylpropanoic acid

(2S)-2-[[dideuterio-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]amino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 169298549) has the molecular formula C27H26F3NO3 and a molecular weight of 471.52 g/mol. Its IUPAC name is (2S)-2-[[dideuterio-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]amino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[dideuterio-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]amino]-3-hydroxy-2-methylpropanoic acid
PubChem CID169298549
Molecular FormulaC27H26F3NO3
Molecular Weight471.52 g/mol
Exact Mass471.20
IUPAC Name(2S)-2-[[dideuterio-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]amino]-3-hydroxy-2-methylpropanoic acid
SMILES[2H]C([2H])(N[C@@](C)(CO)C(=O)O)c1ccc(C(F)(F)F)c(/C=C/c2cccc(-c3ccccc3)c2C)c1
InChIInChI=1S/C27H26F3NO3/c1-18-20(9-6-10-23(18)21-7-4-3-5-8-21)12-13-22-15-19(11-14-24(22)27(28,29)30)16-31-26(2,17-32)25(33)34/h3-15,31-32H,16-17H2,1-2H3,(H,33,34)/b13-12+/t26-/m0/s1/i16D2
InChIKeyITARRJJJADSSAW-XWEKUCMYSA-N
XLogP5.78
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.52
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[3-[(E)-2-[3-[3-[(E)-2-[5-formyl-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoate
CID 166890827
chloro-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methanediol
CID 167005642
(2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]methylamino]propanoic acid
CID 165110481
(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentan-2-one
CID 167592172
methyl 2-[[3-[(E)-2-[3-[3-[(E)-2-(2-fluoro-5-methylphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxypropanoate
CID 166722761
[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methanol
CID 145435859
[3-[(E)-2-[3-[3-[(E)-2-[2-fluoro-5-(2-methoxyethoxy)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methanol
CID 162497165
4-[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-2-(hydroxymethyl)-2-methylbutanoic acid
CID 161069892
3-hydroxy-2-methyl-2-[[4-methyl-3-[1-(2-methyl-3-phenylphenyl)propan-2-yl]phenyl]methylamino]propanoic acid
CID 155265365
2-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid
CID 139558218
(2R)-2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid
CID 138606928
(E)-3-(2-methyl-3-phenylphenyl)prop-2-enoic acid
CID 135366690

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[dideuterio-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]amino]-3-hydroxy-2-methylpropanoic acid?
The IUPAC name of (2S)-2-[[dideuterio-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]amino]-3-hydroxy-2-methylpropanoic acid (CID 169298549) is (2S)-2-[[dideuterio-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]amino]-3-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for (2S)-2-[[dideuterio-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]amino]-3-hydroxy-2-methylpropanoic acid?
The canonical SMILES for (2S)-2-[[dideuterio-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]amino]-3-hydroxy-2-methylpropanoic acid is [2H]C([2H])(N[C@@](C)(CO)C(=O)O)c1ccc(C(F)(F)F)c(/C=C/c2cccc(-c3ccccc3)c2C)c1.
What is the InChIKey of (2S)-2-[[dideuterio-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]amino]-3-hydroxy-2-methylpropanoic acid?
The InChIKey is ITARRJJJADSSAW-XWEKUCMYSA-N. The full InChI is InChI=1S/C27H26F3NO3/c1-18-20(9-6-10-23(18)21-7-4-3-5-8-21)12-13-22-15-19(11-14-24(22)27(28,29)30)16-31-26(2,17-32)25(33)34/h3-15,31-32H,16-17H2,1-2H3,(H,33,34)/b13-12+/t26-/m0/s1/i16D2.
What are the key properties of (2S)-2-[[dideuterio-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]amino]-3-hydroxy-2-methylpropanoic acid?
(2S)-2-[[dideuterio-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]amino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 471.52 g/mol, XLogP of 5.78, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[dideuterio-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]amino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 169298549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).