[(3R,4S)-4-hydroxy-3-methyl-2-oxohexyl]phosphinic acid

• ChemBase ID: 6044
• Molecular Formular: C7H15O4P
• Molecular Mass: 194.165361
• Monoisotopic Mass: 194.07079559
• SMILES: CC[C@H](O)[C@@H](C)C(=O)CP(=O)O
• Canonical SMILES: C[C@@H](C(=O)CP(=O)O)[C@H](CC)O
• InChI: InChI=1S/C7H15O4P/c1-3-6(8)5(2)7(9)4-12(10)11/h5-6,8,12H,3-4H2,1-2H3,(H,10,11)/t5-,6+/m1/s1
• InChIKey: UXHVQAJQXZWLAW-RITPCOANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4S)-4-hydroxy-3-methyl-2-oxohexyl]phosphinic acid
• IUPAC Traditional name: (3R,4S)-4-hydroxy-3-methyl-2-oxohexylphosphinic acid
• Synonyms: [(3R,4S)-4-HYDROXY-3-METHYL-2-OXOHEXYL]PHOSPHONIC ACID

Database IDs

• PubChem SID: 99444902; 160969469
• PubChem CID: 46937150; 52940551

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.0869215
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3685138
• LogD (pH = 7.4): -2.3977146
• Log P: -0.1343
• Molar Refractivity: 45.2588 cm^3
• Polarizability: 18.167952 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.34
• LOG S: -0.68
• Solubility (Water): 4.05e+01 g/l

DETAILS

DrugBank - DB08431

Drug information: experimental