(2R)-2-[(4-chlorophenyl)formamido]-3-(2-oxo-1,2-dihydroquinolin-4-yl)propanoic acid

• ChemBase ID: 121650
• Molecular Formular: C19H15ClN2O4
• Molecular Mass: 370.7864
• Monoisotopic Mass: 370.07203465
• SMILES: c1(cc(=O)[nH]c2c1cccc2)C[C@@H](NC(=O)c1ccc(cc1)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)C(=O)N[C@@H](C(=O)O)Cc1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H15ClN2O4/c20-13-7-5-11(6-8-13)18(24)22-16(19(25)26)9-12-10-17(23)21-15-4-2-1-3-14(12)15/h1-8,10,16H,9H2,(H,21,23)(H,22,24)(H,25,26)
• InChIKey: ALLWOAVDORUJLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(4-chlorophenyl)formamido]-3-(2-oxo-1,2-dihydroquinolin-4-yl)propanoic acid
• IUPAC Traditional name: (2R)-2-[(4-chlorophenyl)formamido]-3-(2-oxo-1H-quinolin-4-yl)propanoic acid
• Synonyms: (R)-2-(4-chlorobenzamido)-3-(2-oxo-1,2-dihydroquinolin-4-yl)propanoic acid

Database IDs

• PubChem SID: 162216003
• PubChem CID: 969464

CALCULATED PROPERTIES

• Acid pKa: 3.518527
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7906722
• LogD (pH = 7.4): -0.6052261
• Log P: 2.7645504
• Molar Refractivity: 98.4974 cm^3
• Polarizability: 36.540874 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true