1,3-diethyl 2-acetamido-2-ethylpropanedioate

• ChemBase ID: 167345
• Molecular Formular: C11H19NO5
• Molecular Mass: 245.27226
• Monoisotopic Mass: 245.12632271
• SMILES: O(C(=O)C(C(=O)OCC)(NC(=O)C)CC)CC
• Canonical SMILES: CCC(C(=O)OCC)(C(=O)OCC)NC(=O)C
• InChI: InChI=1S/C11H19NO5/c1-5-11(12-8(4)13,9(14)16-6-2)10(15)17-7-3/h5-7H2,1-4H3,(H,12,13)
• InChIKey: SXHWNHBPUWKECF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-acetamido-2-ethylpropanedioate
• IUPAC Traditional name: 1,3-diethyl 2-acetamido-2-ethylpropanedioate
• Synonyms: 2-(Acetylamino)-2-ethylpropanedioic Acid 1,3-Diethyl Ester; Acetamidoethyl-malonic Acid Diethyl Ester; (Acetlamino)ethyl-propanedioic Acid Diethyl Ester; Diethyl 2-Ethyl-2-acetamidomalonate

Database IDs

• CAS Number: 32819-24-2
• PubChem SID: 162261478
• PubChem CID: 13945395

CALCULATED PROPERTIES

• Acid pKa: 11.5541935
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.626381
• LogD (pH = 7.4): 0.6263544
• Log P: 0.6263814
• Molar Refractivity: 59.7 cm^3
• Polarizability: 23.8425 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Ethyl Acetate
• Apperance: Pale-Yellow Solid