2-(2-chloroacetamido)-2-methylpropanoic acid

• ChemBase ID: 45670
• Molecular Formular: C6H10ClNO3
• Molecular Mass: 179.6015
• Monoisotopic Mass: 179.03492087
• SMILES: C(C(=O)O)(NC(=O)CCl)(C)C
• Canonical SMILES: ClCC(=O)NC(C(=O)O)(C)C
• InChI: InChI=1S/C6H10ClNO3/c1-6(2,5(10)11)8-4(9)3-7/h3H2,1-2H3,(H,8,9)(H,10,11)
• InChIKey: PSFZNYTZFAOCFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroacetamido)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(2-chloroacetamido)-2-methylpropanoic acid
• Synonyms: N-(2-Chloroacetyl)-2-methylalanine

Database IDs

• MDL Number: MFCD13559706
• PubChem SID: 162050433
• PubChem CID: 17605750

CALCULATED PROPERTIES

• Acid pKa: 3.620116
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.665702
• LogD (pH = 7.4): -3.125698
• Log P: 0.21024498
• Molar Refractivity: 39.4076 cm^3
• Polarizability: 15.533811 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false