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

• ChemBase ID: 23563
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: C(=O)(c1ccc(NC(=O)CCC(=O)O)cc1)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)NC(=O)CCC(=O)O)CC
• InChI: InChI=1S/C15H20N2O4/c1-3-17(4-2)15(21)11-5-7-12(8-6-11)16-13(18)9-10-14(19)20/h5-8H,3-4,9-10H2,1-2H3,(H,16,18)(H,19,20)
• InChIKey: RFMLKYMGAYQGBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09436814
• PubChem SID: 160986870
• PubChem CID: 17196737

CALCULATED PROPERTIES

• Acid pKa: 3.8700554
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5871809
• LogD (pH = 7.4): -2.1813965
• Log P: 1.0474273
• Molar Refractivity: 80.1833 cm^3
• Polarizability: 29.650043 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false