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

• ChemBase ID: 279936
• Molecular Formular: C10H11ClN2O3
• Molecular Mass: 242.65894
• Monoisotopic Mass: 242.0458199
• SMILES: C(=O)(NC(C(=O)O)C)Nc1ccc(Cl)cc1
• Canonical SMILES: CC(C(=O)O)NC(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C10H11ClN2O3/c1-6(9(14)15)12-10(16)13-8-4-2-7(11)3-5-8/h2-6H,1H3,(H,14,15)(H2,12,13,16)
• InChIKey: NPBMFLBWLQUVAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-chlorophenyl)carbamoyl]amino}propanoic acid
• IUPAC Traditional name: 2-{[(4-chlorophenyl)carbamoyl]amino}propanoic acid
• Synonyms: (2R)-2-({[(4-chlorophenyl)amino]carbonyl}amino)propanoic acid

Database IDs

• MDL Number: MFCD01100871
• PubChem SID: 164335846
• PubChem CID: 437527

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.2759012
• LogD (pH = 7.4): -1.6343954
• Log P: 1.751879
• Molar Refractivity: 59.8777 cm^3
• Polarizability: 22.521162 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.4624126
• H Acceptors: 3
• H Donor: 3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.117

Product Information

• Purity: 95%