ethyl 4-[benzyl(2-ethoxy-2-oxoethyl)amino]-3-oxobutanoate

• ChemBase ID: 801304
• Molecular Formular: C17H23NO5
• Molecular Mass: 321.36822
• Monoisotopic Mass: 321.15762284
• SMILES: C(=O)(CC(=O)CN(CC(=O)OCC)Cc1ccccc1)OCC
• Canonical SMILES: CCOC(=O)CN(Cc1ccccc1)CC(=O)CC(=O)OCC
• InChI: InChI=1S/C17H23NO5/c1-3-22-16(20)10-15(19)12-18(13-17(21)23-4-2)11-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3
• InChIKey: BFYHMAYQRACJEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[benzyl(2-ethoxy-2-oxoethyl)amino]-3-oxobutanoate
• IUPAC Traditional name: ethyl 4-[benzyl(2-ethoxy-2-oxoethyl)amino]-3-oxobutanoate
• Synonyms: ETHYL 4-[BENZYL(2-ETHOXY-2-OXOETHYL)AMINO]-3-OXOBUTANOATE

CALCULATED PROPERTIES

• Acid pKa: 10.351197
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.079157
• LogD (pH = 7.4): 2.097141
• Log P: 2.0978673
• Molar Refractivity: 85.7005 cm^3
• Polarizability: 33.734077 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%