(2R)-2-(2-chloroacetamido)hexanoic acid

• ChemBase ID: 85088
• Molecular Formular: C8H14ClNO3
• Molecular Mass: 207.65466
• Monoisotopic Mass: 207.06622099
• SMILES: N([C@@H](C(=O)O)CCCC)C(=O)CCl
• Canonical SMILES: CCCC[C@H](C(=O)O)NC(=O)CCl
• InChI: InChI=1S/C8H14ClNO3/c1-2-3-4-6(8(12)13)10-7(11)5-9/h6H,2-5H2,1H3,(H,10,11)(H,12,13)/t6-/m1/s1
• InChIKey: NTOGPWIZAGBRID-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(2-chloroacetamido)hexanoic acid
• IUPAC Traditional name: (2R)-2-(2-chloroacetamido)hexanoic acid
• Synonyms: 2-[(2-chloroacetyl)amino]hexanoic acid

Database IDs

• MDL Number: MFCD00276356
• PubChem SID: 162072204
• PubChem CID: 45933858

CALCULATED PROPERTIES

• Acid pKa: 3.932165
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3855684
• LogD (pH = 7.4): -2.00751
• Log P: 1.1891388
• Molar Refractivity: 48.4203 cm^3
• Polarizability: 19.153051 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true