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

• ChemBase ID: 23646
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: C(=O)(c1cc(NC(=O)CCCC(=O)O)ccc1)NCCC
• Canonical SMILES: CCCNC(=O)c1cccc(c1)NC(=O)CCCC(=O)O
• InChI: InChI=1S/C15H20N2O4/c1-2-9-16-15(21)11-5-3-6-12(10-11)17-13(18)7-4-8-14(19)20/h3,5-6,10H,2,4,7-9H2,1H3,(H,16,21)(H,17,18)(H,19,20)
• InChIKey: BPVHXWHIQKSKAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(propylcarbamoyl)phenyl]carbamoyl}butanoic acid
• IUPAC Traditional name: 4-{[3-(propylcarbamoyl)phenyl]carbamoyl}butanoic acid
• Synonyms: 5-Oxo-5-{3-[(propylamino)carbonyl]-anilino}pentanoic acid

Database IDs

• MDL Number: MFCD09456643
• PubChem SID: 160986953
• PubChem CID: 17222683

CALCULATED PROPERTIES

• Acid pKa: 3.917167
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.15513763
• LogD (pH = 7.4): -1.7706136
• Log P: 1.4340343
• Molar Refractivity: 79.663 cm^3
• Polarizability: 29.650461 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