(2R)-2-(phosphonooxy)butanoic acid

• ChemBase ID: 2945
• Molecular Formular: C4H9O6P
• Molecular Mass: 184.084421
• Monoisotopic Mass: 184.01367464
• SMILES: CC[C@@H](OP(=O)(O)O)C(=O)O
• Canonical SMILES: CC[C@H](C(=O)O)OP(=O)(O)O
• InChI: InChI=1S/C4H9O6P/c1-2-3(4(5)6)10-11(7,8)9/h3H,2H2,1H3,(H,5,6)(H2,7,8,9)/t3-/m1/s1
• InChIKey: OETAGSCBSKODFW-GSVOUGTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(phosphonooxy)butanoic acid
• IUPAC Traditional name: @2-(phosphonooxy)butanoic acid
• Synonyms: 2-(Phosphonooxy)Butanoic Acid

Database IDs

• PubChem SID: 160966392; 46509185
• PubChem CID: 17754119

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1440302
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.1806126
• LogD (pH = 7.4): -6.76935
• Log P: -0.07287315
• Molar Refractivity: 34.2367 cm^3
• Polarizability: 13.965953 Å^3
• Polar Surface Area: 104.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.43
• LOG S: -0.92
• Solubility (Water): 2.21e+01 g/l

DETAILS

DrugBank - DB03248

Drug information: experimental