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

• ChemBase ID: 23582
• Molecular Formular: C14H18N2O4
• Molecular Mass: 278.30372
• Monoisotopic Mass: 278.12665707
• SMILES: C(=O)(Nc1ccc(NC(=O)CCC(=O)O)cc1)C(C)C
• Canonical SMILES: CC(C(=O)Nc1ccc(cc1)NC(=O)CCC(=O)O)C
• InChI: InChI=1S/C14H18N2O4/c1-9(2)14(20)16-11-5-3-10(4-6-11)15-12(17)7-8-13(18)19/h3-6,9H,7-8H2,1-2H3,(H,15,17)(H,16,20)(H,18,19)
• InChIKey: RQJBAVMHYSPNGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09428041
• PubChem SID: 160986889
• PubChem CID: 17187886

CALCULATED PROPERTIES

• Acid pKa: 3.9595735
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.031279925
• LogD (pH = 7.4): -1.6647453
• Log P: 1.5170515
• Molar Refractivity: 75.8787 cm^3
• Polarizability: 28.017168 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false