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

• ChemBase ID: 23586
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: C(=O)(Nc1ccc(NC(=O)CCC(=O)O)cc1)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccc(cc1)NC(=O)CCC(=O)O)C
• InChI: InChI=1S/C15H20N2O4/c1-10(2)9-14(19)17-12-5-3-11(4-6-12)16-13(18)7-8-15(20)21/h3-6,10H,7-9H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)
• InChIKey: OTDGIEYLEGUITK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(3-methylbutanamido)phenyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[4-(3-methylbutanamido)phenyl]carbamoyl}propanoic acid
• Synonyms: 4-{4-[(3-Methylbutanoyl)amino]anilino}-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD09434078
• PubChem SID: 160986893
• PubChem CID: 17193945

CALCULATED PROPERTIES

• Acid pKa: 3.9598477
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.15758531
• LogD (pH = 7.4): -1.4759928
• Log P: 1.705653
• Molar Refractivity: 80.4538 cm^3
• Polarizability: 29.848581 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