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

• ChemBase ID: 23587
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: C(=O)(c1cc(NC(=O)CCC(=O)O)ccc1)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cccc(c1)NC(=O)CCC(=O)O)CC
• InChI: InChI=1S/C15H20N2O4/c1-3-17(4-2)15(21)11-6-5-7-12(10-11)16-13(18)8-9-14(19)20/h5-7,10H,3-4,8-9H2,1-2H3,(H,16,18)(H,19,20)
• InChIKey: IYTWZFZXENEIDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09434625
• PubChem SID: 160986894
• PubChem CID: 17194494

CALCULATED PROPERTIES

• Acid pKa: 3.7206748
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7314427
• LogD (pH = 7.4): -2.2496142
• Log P: 1.0474273
• Molar Refractivity: 80.1833 cm^3
• Polarizability: 29.650238 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