3-{[4-(dipropylcarbamoyl)phenyl]carbamoyl}propanoic acid

• ChemBase ID: 23588
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: C(=O)(c1ccc(NC(=O)CCC(=O)O)cc1)N(CCC)CCC
• Canonical SMILES: CCCN(C(=O)c1ccc(cc1)NC(=O)CCC(=O)O)CCC
• InChI: InChI=1S/C17H24N2O4/c1-3-11-19(12-4-2)17(23)13-5-7-14(8-6-13)18-15(20)9-10-16(21)22/h5-8H,3-4,9-12H2,1-2H3,(H,18,20)(H,21,22)
• InChIKey: QLPRCSGDZKJSNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09436172
• PubChem SID: 160986895
• PubChem CID: 17196094

CALCULATED PROPERTIES

• Acid pKa: 3.8701117
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4578115
• LogD (pH = 7.4): -1.1363776
• Log P: 2.092472
• Molar Refractivity: 89.2313 cm^3
• Polarizability: 33.315342 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false