(2S)-2-(2-chloroacetamido)-4-methylpentanoic acid

• ChemBase ID: 102363
• Molecular Formular: C8H14ClNO3
• Molecular Mass: 207.65466
• Monoisotopic Mass: 207.06622099
• SMILES: CC(C)C[C@H](NC(=O)CCl)C(=O)O
• Canonical SMILES: ClCC(=O)N[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C8H14ClNO3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
• InChIKey: VDUNMYRYEYROFL-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-chloroacetamido)-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-(2-chloroacetamido)-4-methylpentanoic acid
• Synonyms: N-CHLOROACETYL-L-LEUCINE; CHLOROACETYL-L-LEUCINE; N-Chloroacetyl-L-leucine; (2S)-2-[(chloroacetyl)amino]-4-methylpentanoic acid

Database IDs

• CAS Number: 688-12-0
• EC Number: 211-700-2
• MDL Number: MFCD00018912
• PubChem SID: 162088624
• PubChem CID: 2795110

CALCULATED PROPERTIES

• Acid pKa: 3.9320278
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5432501
• LogD (pH = 7.4): -2.1651332
• Log P: 1.0315893
• Molar Refractivity: 48.3679 cm^3
• Polarizability: 19.153051 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.692

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 02101339

Crystalline

MP Biomedicals - 05204283

MP Biomedicals Rare Chemical collection