2-({[(4-chlorophenyl)methyl]carbamoyl}amino)acetic acid

• ChemBase ID: 269069
• Molecular Formular: C10H11ClN2O3
• Molecular Mass: 242.65894
• Monoisotopic Mass: 242.0458199
• SMILES: C(=O)(NCC(=O)O)NCc1ccc(Cl)cc1
• Canonical SMILES: O=C(NCC(=O)O)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C10H11ClN2O3/c11-8-3-1-7(2-4-8)5-12-10(16)13-6-9(14)15/h1-4H,5-6H2,(H,14,15)(H2,12,13,16)
• InChIKey: DZEAHIKDHMOKCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(4-chlorophenyl)methyl]carbamoyl}amino)acetic acid
• IUPAC Traditional name: ({[(4-chlorophenyl)methyl]carbamoyl}amino)acetic acid
• Synonyms: 2-({[(4-chlorophenyl)methyl]carbamoyl}amino)acetic acid

Database IDs

• MDL Number: MFCD09804700
• PubChem SID: 164324979
• PubChem CID: 20114254

CALCULATED PROPERTIES

• Acid pKa: 3.6682565
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.93945086
• LogD (pH = 7.4): -2.4279654
• Log P: 0.89001936
• Molar Refractivity: 58.438 cm^3
• Polarizability: 22.531206 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.797

Product Information

• Purity: 95%