4-{[3-(2-methylpropanamido)phenyl]carbamoyl}butanoic acid

• ChemBase ID: 23658
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: C(=O)(Nc1cc(NC(=O)CCCC(=O)O)ccc1)C(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)C(C)C)CCCC(=O)O
• InChI: InChI=1S/C15H20N2O4/c1-10(2)15(21)17-12-6-3-5-11(9-12)16-13(18)7-4-8-14(19)20/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,16,18)(H,17,21)(H,19,20)
• InChIKey: BOAVSOZXDDAZDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(2-methylpropanamido)phenyl]carbamoyl}butanoic acid
• IUPAC Traditional name: 4-{[3-(2-methylpropanamido)phenyl]carbamoyl}butanoic acid
• Synonyms: 5-[3-(Isobutyrylamino)anilino]-5-oxopentanoic acid

Database IDs

• MDL Number: MFCD09429267
• PubChem SID: 160986965
• PubChem CID: 17189210

CALCULATED PROPERTIES

• Acid pKa: 4.001677
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.4537485
• LogD (pH = 7.4): -1.1964874
• Log P: 1.9616201
• Molar Refractivity: 80.4797 cm^3
• Polarizability: 29.849037 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