(2R)-2-(hydroxycarbamoyl)-4-methylpentanoic acid

• ChemBase ID: 2070
• Molecular Formular: C7H13NO4
• Molecular Mass: 175.18242
• Monoisotopic Mass: 175.0844579
• SMILES: CC(C)C[C@@H](C(=O)O)C(=O)NO
• Canonical SMILES: ONC(=O)[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C7H13NO4/c1-4(2)3-5(7(10)11)6(9)8-12/h4-5,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t5-/m1/s1
• InChIKey: CINIOMOBGSHXRK-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(hydroxycarbamoyl)-4-methylpentanoic acid
• IUPAC Traditional name: (2R)-2-(hydroxycarbamoyl)-4-methylpentanoic acid
• Synonyms: 1-Hydroxyamine-2-Isobutylmalonic Acid

Database IDs

• PubChem SID: 46505892; 160965524
• PubChem CID: 6323374

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9894292
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.94190514
• LogD (pH = 7.4): -2.601155
• Log P: 0.5779011
• Molar Refractivity: 40.8997 cm^3
• Polarizability: 16.114536 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.13
• LOG S: -0.89
• Solubility (Water): 2.28e+01 g/l

DETAILS

DrugBank - DB02326

Drug information: experimental