(2R)-4-methyl-2-(methylamino)pentanoic acid hydrochloride

• ChemBase ID: 82000
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: O=C([C@@H](CC(C)C)NC)O.Cl
• Canonical SMILES: CN[C@@H](C(=O)O)CC(C)C.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c1-5(2)4-6(8-3)7(9)10;/h5-6,8H,4H2,1-3H3,(H,9,10);1H/t6-;/m1./s1
• InChIKey: QYFWCUVWMMTENJ-FYZOBXCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-4-methyl-2-(methylamino)pentanoic acid hydrochloride
• IUPAC Traditional name: @N-methylleucine hydrochloride
• Synonyms: (2R)-4-methyl-2-(methylamino)pentanoic acid hydrochloride

Database IDs

• MDL Number: MFCD06809902
• PubChem SID: 162069119
• PubChem CID: 45933829

CALCULATED PROPERTIES

• Acid pKa: 2.4177327
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3635913
• LogD (pH = 7.4): -1.3635553
• Log P: -1.3633945
• Molar Refractivity: 38.9455 cm^3
• Polarizability: 15.66981 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true