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

• ChemBase ID: 23579
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: C(=O)(c1cc(NC(=O)CCC(=O)O)ccc1)NCCCC
• Canonical SMILES: CCCCNC(=O)c1cccc(c1)NC(=O)CCC(=O)O
• InChI: InChI=1S/C15H20N2O4/c1-2-3-9-16-15(21)11-5-4-6-12(10-11)17-13(18)7-8-14(19)20/h4-6,10H,2-3,7-9H2,1H3,(H,16,21)(H,17,18)(H,19,20)
• InChIKey: NDAUAORPKBCQEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09436969
• PubChem SID: 160986886
• PubChem CID: 17196878

CALCULATED PROPERTIES

• Acid pKa: 3.7230914
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.34248987
• LogD (pH = 7.4): -1.8619998
• Log P: 1.4340343
• Molar Refractivity: 79.663 cm^3
• Polarizability: 29.65046 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