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

• ChemBase ID: 23614
• Molecular Formular: C18H18N2O4
• Molecular Mass: 326.34652
• Monoisotopic Mass: 326.12665707
• SMILES: C(=O)(c1c(C(=O)O)cccc1)Nc1cc(NC(=O)C(C)C)ccc1
• Canonical SMILES: O=C(C(C)C)Nc1cccc(c1)NC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C18H18N2O4/c1-11(2)16(21)19-12-6-5-7-13(10-12)20-17(22)14-8-3-4-9-15(14)18(23)24/h3-11H,1-2H3,(H,19,21)(H,20,22)(H,23,24)
• InChIKey: CDJMLLRHXJSXOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09429218
• PubChem SID: 160986921
• PubChem CID: 17189147

CALCULATED PROPERTIES

• Acid pKa: 2.910288
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6603462
• LogD (pH = 7.4): -0.28040034
• Log P: 3.203946
• Molar Refractivity: 92.9121 cm^3
• Polarizability: 33.84235 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false