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

• ChemBase ID: 23645
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: C(=O)(c1ccc(NC(=O)CCCC(=O)O)cc1)N(CCC)CCC
• Canonical SMILES: CCCN(C(=O)c1ccc(cc1)NC(=O)CCCC(=O)O)CCC
• InChI: InChI=1S/C18H26N2O4/c1-3-12-20(13-4-2)18(24)14-8-10-15(11-9-14)19-16(21)6-5-7-17(22)23/h8-11H,3-7,12-13H2,1-2H3,(H,19,21)(H,22,23)
• InChIKey: FBSHPRZKTQFMCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09436259
• PubChem SID: 160986952
• PubChem CID: 17196181

CALCULATED PROPERTIES

• Acid pKa: 3.9814513
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.00963
• LogD (pH = 7.4): -0.6326359
• Log P: 2.5370407
• Molar Refractivity: 93.8323 cm^3
• Polarizability: 35.149914 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false