3-(dimethoxyphosphoryl)propanoic acid

• ChemBase ID: 74970
• Molecular Formular: C5H11O5P
• Molecular Mass: 182.111601
• Monoisotopic Mass: 182.03441008
• SMILES: P(=O)(OC)(OC)CCC(=O)O
• Canonical SMILES: COP(=O)(CCC(=O)O)OC
• InChI: InChI=1S/C5H11O5P/c1-9-11(8,10-2)4-3-5(6)7/h3-4H2,1-2H3,(H,6,7)
• InChIKey: UCJRQUJJIIBKCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethoxyphosphoryl)propanoic acid
• IUPAC Traditional name: 3-(dimethoxyphosphoryl)propanoic acid
• Synonyms: Dimethyl(2-carboxyethyl)phosphonate

Database IDs

• MDL Number: MFCD03453065
• PubChem SID: 162039888
• PubChem CID: 2773766

CALCULATED PROPERTIES

• Acid pKa: 4.4389706
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4641742
• LogD (pH = 7.4): -3.2382658
• Log P: -0.368239
• Molar Refractivity: 37.0504 cm^3
• Polarizability: 15.392016 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true