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

• ChemBase ID: 23564
• Molecular Formular: C14H18N2O4
• Molecular Mass: 278.30372
• Monoisotopic Mass: 278.12665707
• SMILES: C(=O)(c1cc(NC(=O)CCC(=O)O)ccc1)NCCC
• Canonical SMILES: CCCNC(=O)c1cccc(c1)NC(=O)CCC(=O)O
• InChI: InChI=1S/C14H18N2O4/c1-2-8-15-14(20)10-4-3-5-11(9-10)16-12(17)6-7-13(18)19/h3-5,9H,2,6-8H2,1H3,(H,15,20)(H,16,17)(H,18,19)
• InChIKey: KHAZBIWLSPQQFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09456557
• PubChem SID: 160986871
• PubChem CID: 17222598

CALCULATED PROPERTIES

• Acid pKa: 3.723092
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.7870578
• LogD (pH = 7.4): -2.3065681
• Log P: 0.98946565
• Molar Refractivity: 75.062 cm^3
• Polarizability: 27.820139 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false