methyl 2-(2-chloroacetamido)-4-methylpentanoate

• ChemBase ID: 251609
• Molecular Formular: C9H16ClNO3
• Molecular Mass: 221.68124
• Monoisotopic Mass: 221.08187106
• SMILES: C(C(=O)OC)(NC(=O)CCl)CC(C)C
• Canonical SMILES: ClCC(=O)NC(C(=O)OC)CC(C)C
• InChI: InChI=1S/C9H16ClNO3/c1-6(2)4-7(9(13)14-3)11-8(12)5-10/h6-7H,4-5H2,1-3H3,(H,11,12)
• InChIKey: BLYRVKKCOPEPFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-chloroacetamido)-4-methylpentanoate
• IUPAC Traditional name: methyl 2-(2-chloroacetamido)-4-methylpentanoate
• Synonyms: methyl 2-[(chloroacetyl)amino]-4-methylpentanoate

Database IDs

• MDL Number: MFCD08691094
• PubChem SID: 164307519
• PubChem CID: 14260837

CALCULATED PROPERTIES

• Acid pKa: 10.126788
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1774743
• LogD (pH = 7.4): 1.1767622
• Log P: 1.1774833
• Molar Refractivity: 53.137 cm^3
• Polarizability: 21.20702 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.811

Product Information

• Purity: 95%