(2R)-2-amino-N-hydroxy-3-methylbutanamide

• ChemBase ID: 2421
• Molecular Formular: C5H12N2O2
• Molecular Mass: 132.16098
• Monoisotopic Mass: 132.08987763
• SMILES: CC(C)[C@@H](N)C(=O)NO
• Canonical SMILES: ONC(=O)[C@@H](C(C)C)N
• InChI: InChI=1S/C5H12N2O2/c1-3(2)4(6)5(8)7-9/h3-4,9H,6H2,1-2H3,(H,7,8)/t4-/m1/s1
• InChIKey: USSBBYRBOWZYSB-SCSAIBSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-N-hydroxy-3-methylbutanamide
• IUPAC Traditional name: @hydroxyaminovaline
• Synonyms: Hydroxyaminovaline

Database IDs

• PubChem SID: 160965872; 46508565
• PubChem CID: 444599

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.9308
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.9840095
• LogD (pH = 7.4): -1.3351264
• Log P: -0.980538
• Molar Refractivity: 33.0797 cm^3
• Polarizability: 13.33517 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.85
• LOG S: 0.13
• Solubility (Water): 1.79e+02 g/l

DETAILS

DrugBank - DB02697

Drug information: experimental