(2S)-3-(4-phenylphenyl)-2-[[6-[4-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid

C28H21F3N2O3 — CID 58718082

IUPAC(2S)-3-(4-phenylphenyl)-2-[[6-[4-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)c1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C28H21F3N2O3/c29-28(30,31)22-15-13-21(14-16-22)23-7-4-8-24(32-23)26(34)33-25(27(35)36)17-18-9-11-20(12-10-18)19-5-2-1-3-6-19/h1-16,25H,17H2,(H,33,34)(H,35,36)/t25-/m0/s1
InChIKeyMDBBPARWAYNDQS-VWLOTQADSA-N
MW490.48 g/mol
LogP5.86
Rot. Bonds7

About (2S)-3-(4-phenylphenyl)-2-[[6-[4-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid

(2S)-3-(4-phenylphenyl)-2-[[6-[4-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 58718082) has the molecular formula C28H21F3N2O3 and a molecular weight of 490.48 g/mol. Its IUPAC name is (2S)-3-(4-phenylphenyl)-2-[[6-[4-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-phenylphenyl)-2-[[6-[4-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
PubChem CID58718082
Molecular FormulaC28H21F3N2O3
Molecular Weight490.48 g/mol
Exact Mass490.15
IUPAC Name(2S)-3-(4-phenylphenyl)-2-[[6-[4-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)c1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C28H21F3N2O3/c29-28(30,31)22-15-13-21(14-16-22)23-7-4-8-24(32-23)26(34)33-25(27(35)36)17-18-9-11-20(12-10-18)19-5-2-1-3-6-19/h1-16,25H,17H2,(H,33,34)(H,35,36)/t25-/m0/s1
InChIKeyMDBBPARWAYNDQS-VWLOTQADSA-N
XLogP5.86
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.48
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 6539267
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CID 9439964
Phenyl-[(2-p-tolyl-quinoline-4-carbonyl)-amino]-acetic acid methyl ester
CID 10740312
2-(2-(6-(3-(Aminomethyl)phenyl)picolinamido)phenyl)acetic acid
CID 117820157
Hydroxylethylamine scaffold 96
CID 6539340
Pyridine-2,6-dicarboxylic acid bis-(phenethyl-amide)
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(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid
CID 44291366
N-[(2S)-2-methylbutyl]-6-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44526958
3-Phenyl-2-[(2-phenyl-quinoline-4-carbonyl)-amino]-propionic acid methyl ester
CID 10716491
(3S)-3-[[6-(2,3-dimethylphenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 57521311

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-phenylphenyl)-2-[[6-[4-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(4-phenylphenyl)-2-[[6-[4-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid (CID 58718082) is (2S)-3-(4-phenylphenyl)-2-[[6-[4-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-phenylphenyl)-2-[[6-[4-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-phenylphenyl)-2-[[6-[4-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid is O=C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of (2S)-3-(4-phenylphenyl)-2-[[6-[4-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is MDBBPARWAYNDQS-VWLOTQADSA-N. The full InChI is InChI=1S/C28H21F3N2O3/c29-28(30,31)22-15-13-21(14-16-22)23-7-4-8-24(32-23)26(34)33-25(27(35)36)17-18-9-11-20(12-10-18)19-5-2-1-3-6-19/h1-16,25H,17H2,(H,33,34)(H,35,36)/t25-/m0/s1.
What are the key properties of (2S)-3-(4-phenylphenyl)-2-[[6-[4-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid?
(2S)-3-(4-phenylphenyl)-2-[[6-[4-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 490.48 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-phenylphenyl)-2-[[6-[4-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 58718082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).