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

• ChemBase ID: 23613
• Molecular Formular: C23H20N2O4
• Molecular Mass: 388.4159
• Monoisotopic Mass: 388.14230713
• SMILES: C(=O)(c1c(C(=O)O)cccc1)Nc1cc(NC(=O)CCc2ccccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)c1ccccc1C(=O)O)CCc1ccccc1
• InChI: InChI=1S/C23H20N2O4/c26-21(14-13-16-7-2-1-3-8-16)24-17-9-6-10-18(15-17)25-22(27)19-11-4-5-12-20(19)23(28)29/h1-12,15H,13-14H2,(H,24,26)(H,25,27)(H,28,29)
• InChIKey: GVUZXHMPXKIQAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(3-phenylpropanamido)phenyl]carbamoyl}benzoic acid
• IUPAC Traditional name: 2-{[3-(3-phenylpropanamido)phenyl]carbamoyl}benzoic acid
• Synonyms: 2-({3-[(3-Phenylpropanoyl)amino]anilino}carbonyl)-benzoic acid

Database IDs

• MDL Number: MFCD09456763
• PubChem SID: 160986920
• PubChem CID: 17222803

CALCULATED PROPERTIES

• Acid pKa: 2.910288
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6957326
• LogD (pH = 7.4): 0.75498617
• Log P: 4.239332
• Molar Refractivity: 113.0336 cm^3
• Polarizability: 41.576508 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false