N-(1,3-diethoxy-1,3-dioxopropan-2-yl)ethanimidic acid

• ChemBase ID: 103192
• Molecular Formular: C9H15NO5
• Molecular Mass: 217.2191
• Monoisotopic Mass: 217.09502259
• SMILES: CCOC(=O)C(/N=C(/C)\O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)/N=C(\O)/C
• InChI: InChI=1S/C9H15NO5/c1-4-14-8(12)7(10-6(3)11)9(13)15-5-2/h7H,4-5H2,1-3H3,(H,10,11)
• InChIKey: ISOLMABRZPQKOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-diethoxy-1,3-dioxopropan-2-yl)ethanimidic acid
• IUPAC Traditional name: N-(1,3-diethoxy-1,3-dioxopropan-2-yl)ethanimidic acid
• Synonyms: Acetamidomalonic acid diethylester; DIETHYL ACETAMIDOMALONATE

Database IDs

• CAS Number: 1068-90-2
• EC Number: 213-952-9
• PubChem SID: 162090850
• PubChem CID: 14041

CALCULATED PROPERTIES

• Acid pKa: 7.4253836
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.48557204
• LogD (pH = 7.4): 0.20229451
• Log P: 0.49069723
• Molar Refractivity: 50.9844 cm^3
• Polarizability: 20.164452 Å^3
• Polar Surface Area: 85.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02150882

Amino acid synthesis reagent.