disodium 2-(2H3)acetamido-4-(methylphosphinato)butanoate

• ChemBase ID: 159292
• Molecular Formular: C7H12NNa2O5P
• Molecular Mass: 267.127181
• Monoisotopic Mass: 267.02484768
• SMILES: P(=O)(CCC(C(=O)[O-])NC(=O)C)(C)[O-].[Na+].[Na+]
• Canonical SMILES: CC(=O)NC(C(=O)[O-])CCP(=O)(C)[O-].[Na+].[Na+]
• InChI: InChI=1S/C7H14NO5P.2Na/c1-5(9)8-6(7(10)11)3-4-14(2,12)13;;/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)(H,12,13);;/q;2*+1/p-2
• InChIKey: MXZGHOPHLLPFJZ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-(^2H₃)acetamido-4-(methylphosphinato)butanoate
• IUPAC Traditional name: disodium 2-(^2H₃)acetamido-4-(methylphosphinato)butanoate
• Synonyms: 2-(Acetylamino-d3)-4-(hydroxymethylphosphinyl)butanoic Acid Disodium Salt; N-Acetyl Glufosinate-d3 Disodium Salt

Database IDs

• PubChem SID: 162253427
• PubChem CID: 71312904

CALCULATED PROPERTIES

• Acid pKa: 2.00752
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.879432
• LogD (pH = 7.4): -7.643397
• Log P: -2.2447
• Molar Refractivity: 58.8202 cm^3
• Polarizability: 19.111233 Å^3
• Polar Surface Area: 109.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A178237

The major labelled metabolite of herbicidal Glufosinate (G596950).