2-methyl-2-(trichloroacetamido)propanoic acid

• ChemBase ID: 45691
• Molecular Formular: C6H8Cl3NO3
• Molecular Mass: 248.49162
• Monoisotopic Mass: 246.95697616
• SMILES: C(C(=O)NC(C(=O)O)(C)C)(Cl)(Cl)Cl
• Canonical SMILES: O=C(C(Cl)(Cl)Cl)NC(C(=O)O)(C)C
• InChI: InChI=1S/C6H8Cl3NO3/c1-5(2,4(12)13)10-3(11)6(7,8)9/h1-2H3,(H,10,11)(H,12,13)
• InChIKey: JFYGLGVPKRDJBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(trichloroacetamido)propanoic acid
• IUPAC Traditional name: 2-methyl-2-(trichloroacetamido)propanoic acid
• Synonyms: 2-Methyl-N-(2,2,2-trichloroacetyl)alanine

Database IDs

• MDL Number: MFCD13559726
• PubChem SID: 162050454
• PubChem CID: 21402662

CALCULATED PROPERTIES

• Acid pKa: 3.0677981
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.075303
• LogD (pH = 7.4): -2.7547429
• Log P: 1.4252896
• Molar Refractivity: 50.169 cm^3
• Polarizability: 19.466124 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