ethyl 3-{[(benzyloxy)carbonyl](2-methoxy-2-oxoethyl)amino}propanoate

• ChemBase ID: 797385
• Molecular Formular: C16H21NO6
• Molecular Mass: 323.34104
• Monoisotopic Mass: 323.1368874
• SMILES: C(=O)(CCN(CC(=O)OC)C(=O)OCc1ccccc1)OCC
• Canonical SMILES: CCOC(=O)CCN(C(=O)OCc1ccccc1)CC(=O)OC
• InChI: InChI=1S/C16H21NO6/c1-3-22-14(18)9-10-17(11-15(19)21-2)16(20)23-12-13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3
• InChIKey: NUHMKAJZZKFTKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{[(benzyloxy)carbonyl](2-methoxy-2-oxoethyl)amino}propanoate
• IUPAC Traditional name: ethyl 3-{[(benzyloxy)carbonyl](2-methoxy-2-oxoethyl)amino}propanoate
• Synonyms: Ethyl 3-(((benzyloxy)carbonyl)(2-Methoxy-2-oxoethyl)aMino)propanoate

Database IDs

• CAS Number: 1245646-09-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6024035
• LogD (pH = 7.4): 1.6024035
• Log P: 1.6024035
• Molar Refractivity: 81.6509 cm^3
• Polarizability: 32.24856 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%