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

• ChemBase ID: 23657
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: C(=O)(c1cc(NC(=O)CCCC(=O)O)ccc1)NCCCC
• Canonical SMILES: CCCCNC(=O)c1cccc(c1)NC(=O)CCCC(=O)O
• InChI: InChI=1S/C16H22N2O4/c1-2-3-10-17-16(22)12-6-4-7-13(11-12)18-14(19)8-5-9-15(20)21/h4,6-7,11H,2-3,5,8-10H2,1H3,(H,17,22)(H,18,19)(H,20,21)
• InChIKey: LLCXKALPKQDOFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(butylcarbamoyl)phenyl]carbamoyl}butanoic acid
• IUPAC Traditional name: 4-{[3-(butylcarbamoyl)phenyl]carbamoyl}butanoic acid
• Synonyms: 5-{3-[(Butylamino)carbonyl]anilino}-5-oxopentanoic acid

Database IDs

• MDL Number: MFCD09437056
• PubChem SID: 160986964
• PubChem CID: 17196965

CALCULATED PROPERTIES

• Acid pKa: 3.917166
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.28943026
• LogD (pH = 7.4): -1.3260453
• Log P: 1.878603
• Molar Refractivity: 84.264 cm^3
• Polarizability: 31.482412 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false