(2S)-2-(2-chloroacetamido)-3-phenylpropanoic acid

• ChemBase ID: 85093
• Molecular Formular: C11H12ClNO3
• Molecular Mass: 241.67088
• Monoisotopic Mass: 241.05057093
• SMILES: N([C@H](C(=O)O)Cc1ccccc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C11H12ClNO3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)(H,15,16)/t9-/m0/s1
• InChIKey: FUHGSOAURCZWCC-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-chloroacetamido)-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-(2-chloroacetamido)-3-phenylpropanoic acid
• Synonyms: 2-[(2-chloroacetyl)amino]-3-phenylpropanoic acid; N-Chloroacetyl-L-phenylalanine

Database IDs

• CAS Number: 721-65-3
• MDL Number: MFCD00063159; MFCD00063160
• PubChem SID: 24892416; 162072209
• PubChem CID: 737070

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.19160174
• LogD (pH = 7.4): -1.7902151
• Log P: 1.4338055
• Molar Refractivity: 59.3133 cm^3
• Polarizability: 23.153942 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.879554
• H Acceptors: 3
• H Donor: 2

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C