(3S)-3-amino-1-chloro-5-methylhexan-2-one

• ChemBase ID: 106465
• Molecular Formular: C7H14ClNO
• Molecular Mass: 163.64516
• Monoisotopic Mass: 163.07639175
• SMILES: CC(C)C[C@H](N)C(=O)CCl
• Canonical SMILES: ClCC(=O)[C@H](CC(C)C)N
• InChI: InChI=1S/C7H14ClNO/c1-5(2)3-6(9)7(10)4-8/h5-6H,3-4,9H2,1-2H3/t6-/m0/s1
• InChIKey: PMNJWFVAVFZNFE-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-1-chloro-5-methylhexan-2-one
• IUPAC Traditional name: (3S)-3-amino-1-chloro-5-methylhexan-2-one
• Synonyms: L-Leu-CMK; L-L-CMK; L-Leu-Chloromethylketone

Database IDs

• CAS Number: 61727-69-3
• PubChem SID: 162088307
• PubChem CID: 6995011

CALCULATED PROPERTIES

• Acid pKa: 15.532388
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9103565
• LogD (pH = 7.4): 0.7789258
• Log P: 1.5423682
• Molar Refractivity: 42.4752 cm^3
• Polarizability: 17.056 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true