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

• ChemBase ID: 23654
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: C(=O)(Nc1ccc(NC(=O)CCCC(=O)O)cc1)C(C)C
• Canonical SMILES: CC(C(=O)Nc1ccc(cc1)NC(=O)CCCC(=O)O)C
• InChI: InChI=1S/C15H20N2O4/c1-10(2)15(21)17-12-8-6-11(7-9-12)16-13(18)4-3-5-14(19)20/h6-10H,3-5H2,1-2H3,(H,16,18)(H,17,21)(H,19,20)
• InChIKey: VXOVWOQRZNTNRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09428093
• PubChem SID: 160986961
• PubChem CID: 17187939

CALCULATED PROPERTIES

• Acid pKa: 4.109641
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5570748
• LogD (pH = 7.4): -1.1312339
• Log P: 1.9616201
• Molar Refractivity: 80.4797 cm^3
• Polarizability: 29.848564 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