2-chloro-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]acetamide

• ChemBase ID: 164088
• Molecular Formular: C8H16ClNO2
• Molecular Mass: 193.67114
• Monoisotopic Mass: 193.08695644
• SMILES: C([C@@H]([C@@H](CO)NC(=O)CCl)C)C
• Canonical SMILES: OC[C@H]([C@H](CC)C)NC(=O)CCl
• InChI: InChI=1S/C8H16ClNO2/c1-3-6(2)7(5-11)10-8(12)4-9/h6-7,11H,3-5H2,1-2H3,(H,10,12)/t6-,7+/m0/s1
• InChIKey: OLLYYMGGBKLKPW-NKWVEPMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]acetamide
• Synonyms: 2-Chloro-N-[(1S,2S)-1-(hydroxymethyl)-2-methylbutyl]acetamide; (2S,3S)-N-Chloroacetyl-2-hydroxymethyl-3-methylpentylamine

Database IDs

• CAS Number: 160141-19-5
• PubChem SID: 162258223
• PubChem CID: 40719601

CALCULATED PROPERTIES

• Acid pKa: 12.124419
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7892684
• LogD (pH = 7.4): 0.78926116
• Log P: 0.78926843
• Molar Refractivity: 48.4235 cm^3
• Polarizability: 19.174839 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White Flaky Solid
• Melting Point: >350°C