1,3-diethyl 2-acetamido-2-{[3-(2-ethoxy-2-oxoethoxy)-5-methyl-1,2-oxazol-4-yl]methyl}propanedioate

• ChemBase ID: 168380
• Molecular Formular: C18H26N2O9
• Molecular Mass: 414.40704
• Monoisotopic Mass: 414.16383042
• SMILES: c1(c(onc1OCC(=O)OCC)C)CC(C(=O)OCC)(C(=O)OCC)NC(=O)C
• Canonical SMILES: CCOC(=O)COc1noc(c1CC(C(=O)OCC)(C(=O)OCC)NC(=O)C)C
• InChI: InChI=1S/C18H26N2O9/c1-6-25-14(22)10-28-15-13(11(4)29-20-15)9-18(19-12(5)21,16(23)26-7-2)17(24)27-8-3/h6-10H2,1-5H3,(H,19,21)
• InChIKey: MPWVMWLHAIVUDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 887354-95-2
• PubChem SID: 162262512
• PubChem CID: 29979632

CALCULATED PROPERTIES

• Acid pKa: 10.741937
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7417613
• LogD (pH = 7.4): 0.7415886
• Log P: 0.74176365
• Molar Refractivity: 98.7657 cm^3
• Polarizability: 38.336853 Å^3
• Polar Surface Area: 143.26 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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