ethyl 2-acetamido-3-oxobutanoate

• ChemBase ID: 261287
• Molecular Formular: C8H13NO4
• Molecular Mass: 187.19312
• Monoisotopic Mass: 187.0844579
• SMILES: C(C(=O)OCC)(NC(=O)C)C(=O)C
• Canonical SMILES: CCOC(=O)C(C(=O)C)NC(=O)C
• InChI: InChI=1S/C8H13NO4/c1-4-13-8(12)7(5(2)10)9-6(3)11/h7H,4H2,1-3H3,(H,9,11)
• InChIKey: YUXXFBQECDBUIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-acetamido-3-oxobutanoate
• IUPAC Traditional name: ethyl 2-acetamido-3-oxobutanoate
• Synonyms: ethyl 2-acetamido-3-oxobutanoate

Database IDs

• MDL Number: MFCD09761211
• PubChem SID: 164317197
• PubChem CID: 224840

CALCULATED PROPERTIES

• Acid pKa: 9.226505
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2687315
• LogD (pH = 7.4): -0.27507043
• Log P: -0.5019834
• Molar Refractivity: 44.4961 cm^3
• Polarizability: 17.629921 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): -0.637

Product Information

• Purity: 95%