methyl (2R)-2-amino-4-methylpentanoate hydrochloride

• ChemBase ID: 90063
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: N[C@@H](C(=O)OC)CC(C)C.Cl
• Canonical SMILES: COC(=O)[C@@H](CC(C)C)N.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c1-5(2)4-6(8)7(9)10-3;/h5-6H,4,8H2,1-3H3;1H/t6-;/m1./s1
• InChIKey: DODCBMODXGJOKD-FYZOBXCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-amino-4-methylpentanoate hydrochloride
• IUPAC Traditional name: methyl L-leucinate hydrochloride
• Synonyms: L-Leucine methyl ester hydrochloride

Database IDs

• CAS Number: 7517-19-3
• MDL Number: MFCD00012494
• PubChem SID: 162076918
• PubChem CID: 11600782

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0448902
• LogD (pH = 7.4): 0.5252041
• Log P: 0.8212929
• Molar Refractivity: 38.94 cm^3
• Polarizability: 15.9186325 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-153°C