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

• ChemBase ID: 4062
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: CN[C@H](CC(C)C)C(=O)O
• Canonical SMILES: CN[C@@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/m1/s1
• InChIKey: XJODGRWDFZVTKW-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 46504834; 160967496
• PubChem CID: 6951123

CALCULATED PROPERTIES

JChem

• 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

ALOGPS 2.1

• Log P: -1.39
• LOG S: -0.62
• Solubility (Water): 3.50e+01 g/l

DETAILS

DrugBank - DB04487

Drug information: experimental