2-(2-chloroacetamido)-3-methylbutanoic acid

• ChemBase ID: 109096
• Molecular Formular: C7H12ClNO3
• Molecular Mass: 193.62808
• Monoisotopic Mass: 193.05057093
• SMILES: CC(C)C(NC(=O)CCl)C(=O)O
• Canonical SMILES: ClCC(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C7H12ClNO3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3H2,1-2H3,(H,9,10)(H,11,12)
• InChIKey: LJRISAYPKJORFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroacetamido)-3-methylbutanoic acid
• IUPAC Traditional name: 2-(2-chloroacetamido)-3-methylbutanoic acid
• Synonyms: CHLOROACETYL-DL-VALINE; N-Chloroacetyl-DL-valine

Database IDs

• CAS Number: 4090-17-9
• EC Number: 223-827-0
• MDL Number: MFCD00062945
• PubChem SID: 24892466; 162094738
• PubChem CID: 101112

CALCULATED PROPERTIES

• Acid pKa: 3.804101
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.033259
• LogD (pH = 7.4): -2.5955
• Log P: 0.66497433
• Molar Refractivity: 43.6899 cm^3
• Polarizability: 17.340496 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

DETAILS

MP Biomedicals - 05209836

MP Biomedicals Rare Chemical collection