4-[(4-butanamidophenyl)carbamoyl]butanoic acid

• ChemBase ID: 32221
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: C(=O)(Nc1ccc(NC(=O)CCC)cc1)CCCC(=O)O
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)NC(=O)CCCC(=O)O
• InChI: InChI=1S/C15H20N2O4/c1-2-4-13(18)16-11-7-9-12(10-8-11)17-14(19)5-3-6-15(20)21/h7-10H,2-6H2,1H3,(H,16,18)(H,17,19)(H,20,21)
• InChIKey: NQYALWFVXWRKMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-butanamidophenyl)carbamoyl]butanoic acid
• IUPAC Traditional name: 4-[(4-butanamidophenyl)carbamoyl]butanoic acid
• Synonyms: 5-[4-(Butyrylamino)anilino]-5-oxopentanoic acid

Database IDs

• MDL Number: MFCD09442006
• PubChem SID: 160995528
• PubChem CID: 17202500

CALCULATED PROPERTIES

• Acid pKa: 4.1099415
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.45894387
• LogD (pH = 7.4): -1.2294611
• Log P: 1.8632025
• Molar Refractivity: 80.5062 cm^3
• Polarizability: 29.848587 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