1,3-diethyl 2-acetamido-2-[(3-hydroxy-5-methyl-1,2-oxazol-4-yl)methyl]propanedioate

• ChemBase ID: 168381
• Molecular Formular: C14H20N2O7
• Molecular Mass: 328.3178
• Monoisotopic Mass: 328.12705099
• SMILES: c1(c(onc1O)C)CC(C(=O)OCC)(C(=O)OCC)NC(=O)C
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)(Cc1c(C)onc1O)NC(=O)C
• InChI: InChI=1S/C14H20N2O7/c1-5-21-12(19)14(15-9(4)17,13(20)22-6-2)7-10-8(3)23-16-11(10)18/h5-7H2,1-4H3,(H,15,17)(H,16,18)
• InChIKey: LNWHIXXRYOGJFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-acetamido-2-[(3-hydroxy-5-methyl-1,2-oxazol-4-yl)methyl]propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-acetamido-2-[(3-hydroxy-5-methyl-1,2-oxazol-4-yl)methyl]propanedioate
• Synonyms: 2-(Acetylamino)-2-[(2,3-dihydro-5-methyl-3-oxo-4-isoxazolyl)methyl]propanedioic Acid 1,3-Diethyl Ester; Ethyl 2-Acetamido-2-ethoxycarbonyl-3-[3-hydroxy-5-methylisoxazol-4-yl]propanoate

Database IDs

• CAS Number: 127020-34-2
• PubChem SID: 162262513
• PubChem CID: 14484141

CALCULATED PROPERTIES

• Acid pKa: 6.1319175
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5274555
• LogD (pH = 7.4): -0.46647647
• Log P: 0.6151843
• Molar Refractivity: 78.6811 cm^3
• Polarizability: 30.090034 Å^3
• Polar Surface Area: 127.96 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethanol; Ethyl Acetate; Methanol
• Apperance: White Solid