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

• ChemBase ID: 231368
• Molecular Formular: C11H11ClN2O4
• Molecular Mass: 270.66904
• Monoisotopic Mass: 270.04073452
• SMILES: C(=O)(c1c(Cl)cccc1)NC(CC(=O)N)C(=O)O
• Canonical SMILES: NC(=O)CC(C(=O)O)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C11H11ClN2O4/c12-7-4-2-1-3-6(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: ZHHYFQDAWUJSPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00700126
• PubChem SID: 164287278
• PubChem CID: 3299274

CALCULATED PROPERTIES

• Acid pKa: 3.3081176
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9255551
• LogD (pH = 7.4): -3.1747706
• Log P: 0.24959987
• Molar Refractivity: 63.274 cm^3
• Polarizability: 24.322985 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): -0.178

Product Information

• Purity: 95%