(2S)-2-[[5-(3-chloro-4-fluorophenyl)pyridine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid

C27H20ClFN2O3 — CID 58718071

IUPAC(2S)-2-[[5-(3-chloro-4-fluorophenyl)pyridine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)c1ccc(-c2ccc(F)c(Cl)c2)cn1
InChIInChI=1S/C27H20ClFN2O3/c28-22-15-20(10-12-23(22)29)21-11-13-24(30-16-21)26(32)31-25(27(33)34)14-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-13,15-16,25H,14H2,(H,31,32)(H,33,34)/t25-/m0/s1
InChIKeyPHXNYIUFFOTMKT-VWLOTQADSA-N
MW474.92 g/mol
LogP5.63
Rot. Bonds7

About (2S)-2-[[5-(3-chloro-4-fluorophenyl)pyridine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid

(2S)-2-[[5-(3-chloro-4-fluorophenyl)pyridine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 58718071) has the molecular formula C27H20ClFN2O3 and a molecular weight of 474.92 g/mol. Its IUPAC name is (2S)-2-[[5-(3-chloro-4-fluorophenyl)pyridine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-(3-chloro-4-fluorophenyl)pyridine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid
PubChem CID58718071
Molecular FormulaC27H20ClFN2O3
Molecular Weight474.92 g/mol
Exact Mass474.11
IUPAC Name(2S)-2-[[5-(3-chloro-4-fluorophenyl)pyridine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)c1ccc(-c2ccc(F)c(Cl)c2)cn1
InChIInChI=1S/C27H20ClFN2O3/c28-22-15-20(10-12-23(22)29)21-11-13-24(30-16-21)26(32)31-25(27(33)34)14-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-13,15-16,25H,14H2,(H,31,32)(H,33,34)/t25-/m0/s1
InChIKeyPHXNYIUFFOTMKT-VWLOTQADSA-N
XLogP5.63
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.92
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[5-(3-chloro-4-fluorophenyl)pyridine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(3-chloro-4-fluorophenyl)pyridine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[5-(3-chloro-4-fluorophenyl)pyridine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 58718071) is (2S)-2-[[5-(3-chloro-4-fluorophenyl)pyridine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[5-(3-chloro-4-fluorophenyl)pyridine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[5-(3-chloro-4-fluorophenyl)pyridine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid is O=C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)c1ccc(-c2ccc(F)c(Cl)c2)cn1.
What is the InChIKey of (2S)-2-[[5-(3-chloro-4-fluorophenyl)pyridine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid?
The InChIKey is PHXNYIUFFOTMKT-VWLOTQADSA-N. The full InChI is InChI=1S/C27H20ClFN2O3/c28-22-15-20(10-12-23(22)29)21-11-13-24(30-16-21)26(32)31-25(27(33)34)14-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-13,15-16,25H,14H2,(H,31,32)(H,33,34)/t25-/m0/s1.
What are the key properties of (2S)-2-[[5-(3-chloro-4-fluorophenyl)pyridine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid?
(2S)-2-[[5-(3-chloro-4-fluorophenyl)pyridine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 474.92 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(3-chloro-4-fluorophenyl)pyridine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 58718071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).