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

• ChemBase ID: 23652
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: C(=O)(Nc1ccc(NC(=O)CCCC(=O)O)cc1)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccc(cc1)NC(=O)CCCC(=O)O)C
• InChI: InChI=1S/C16H22N2O4/c1-11(2)10-15(20)18-13-8-6-12(7-9-13)17-14(19)4-3-5-16(21)22/h6-9,11H,3-5,10H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)
• InChIKey: LUVWGZIGZLLECO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(3-methylbutanamido)phenyl]carbamoyl}butanoic acid
• IUPAC Traditional name: 4-{[4-(3-methylbutanamido)phenyl]carbamoyl}butanoic acid
• Synonyms: 5-{4-[(3-Methylbutanoyl)amino]anilino}-5-oxopentanoic acid

Database IDs

• MDL Number: MFCD09434160
• PubChem SID: 160986959
• PubChem CID: 17194032

CALCULATED PROPERTIES

• Acid pKa: 4.1099186
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.74594104
• LogD (pH = 7.4): -0.9424565
• Log P: 2.1502216
• Molar Refractivity: 85.0548 cm^3
• Polarizability: 31.681505 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false