(2S)-2-amino-2,4-dimethylpentanoic acid

• ChemBase ID: 3688
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: CC(C)CC(C)(N)C(=O)O
• Canonical SMILES: CC(CC(C(=O)O)(N)C)C
• InChI: InChI=1S/C7H15NO2/c1-5(2)4-7(3,8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t7-/m0/s1
• InChIKey: ARSWQPLPYROOBG-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-2,4-dimethylpentanoic acid
• IUPAC Traditional name: norvaline, 2,4-dimethyl-, DL-
• Synonyms: 2-Methylleucine

Database IDs

• PubChem SID: 46508534; 160967126
• PubChem CID: 446181

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8109345
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1543719
• LogD (pH = 7.4): -1.1554016
• Log P: -1.1539165
• Molar Refractivity: 38.8842 cm^3
• Polarizability: 15.66981 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.45
• LOG S: -0.69
• Solubility (Water): 2.98e+01 g/l

DETAILS

DrugBank - DB04063

Drug information: experimental