2-({[3-(2-methylpropanamido)phenyl]carbamoyl}methyl)benzoic acid

• ChemBase ID: 225512
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: C(=O)(Nc1cc(NC(=O)Cc2c(C(=O)O)cccc2)ccc1)C(C)C
• Canonical SMILES: O=C(Cc1ccccc1C(=O)O)Nc1cccc(c1)NC(=O)C(C)C
• InChI: InChI=1S/C19H20N2O4/c1-12(2)18(23)21-15-8-5-7-14(11-15)20-17(22)10-13-6-3-4-9-16(13)19(24)25/h3-9,11-12H,10H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)
• InChIKey: RFOGCQIAHYFUDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[3-(2-methylpropanamido)phenyl]carbamoyl}methyl)benzoic acid
• IUPAC Traditional name: 2-({[3-(2-methylpropanamido)phenyl]carbamoyl}methyl)benzoic acid

Database IDs

• PubChem SID: 164281422
• PubChem CID: 56763703

CALCULATED PROPERTIES

• Acid pKa: 3.8516
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5317347
• LogD (pH = 7.4): -0.05381246
• Log P: 3.1841114
• Molar Refractivity: 96.9635 cm^3
• Polarizability: 35.698414 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds