3-carbamoyl-2-[(4-chlorophenyl)formamido]propanoic acid

• ChemBase ID: 230904
• Molecular Formular: C11H11ClN2O4
• Molecular Mass: 270.66904
• Monoisotopic Mass: 270.04073452
• SMILES: C(=O)(NC(CC(=O)N)C(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: O=C(c1ccc(cc1)Cl)NC(C(=O)O)CC(=O)N
• InChI: InChI=1S/C11H11ClN2O4/c12-7-3-1-6(2-4-7)10(16)14-8(11(17)18)5-9(13)15/h1-4,8H,5H2,(H2,13,15)(H,14,16)(H,17,18)
• InChIKey: KGNNVUXXSWNUIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-carbamoyl-2-[(4-chlorophenyl)formamido]propanoic acid
• IUPAC Traditional name: 3-carbamoyl-2-[(4-chlorophenyl)formamido]propanoic acid
• Synonyms: 2-(4-Chloro-benzoylamino)-succinamic acid

Database IDs

• MDL Number: MFCD03147297
• PubChem SID: 164286814
• PubChem CID: 3790293

CALCULATED PROPERTIES

• Acid pKa: 3.2963264
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9367572
• LogD (pH = 7.4): -3.17728
• Log P: 0.24959987
• Molar Refractivity: 63.274 cm^3
• Polarizability: 24.31009 Å^3
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 0.652

Product Information

• Purity: 95%