methyl 2-acetamidoacetate

• ChemBase ID: 173226
• Molecular Formular: C5H9NO3
• Molecular Mass: 131.12986
• Monoisotopic Mass: 131.05824315
• SMILES: C(C(=O)OC)NC(=O)C
• Canonical SMILES: COC(=O)CNC(=O)C
• InChI: InChI=1S/C5H9NO3/c1-4(7)6-3-5(8)9-2/h3H2,1-2H3,(H,6,7)
• InChIKey: RFNODQARGNZURK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-acetamidoacetate
• IUPAC Traditional name: methyl 2-acetamidoacetate
• Synonyms: N-Acetylglycine Methyl Ester; Methyl 2-Acetamidoacetate; Methyl N-Acetylglycinate

Database IDs

• CAS Number: 1117-77-7
• PubChem SID: 164229136
• PubChem CID: 517966

CALCULATED PROPERTIES

• Acid pKa: 12.568467
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.182735
• LogD (pH = 7.4): -1.1827375
• Log P: -1.1827348
• Molar Refractivity: 30.2163 cm^3
• Polarizability: 12.024231 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: White Solid

Safety Information

• Storage Condition: Refrigerator