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

• ChemBase ID: 53853
• Molecular Formular: C17H23NO6
• Molecular Mass: 337.36762
• Monoisotopic Mass: 337.15253746
• SMILES: N(CCC(=O)OCC)(CC(=O)OCC)C(=O)OCc1ccccc1
• Canonical SMILES: CCOC(=O)CN(C(=O)OCc1ccccc1)CCC(=O)OCC
• InChI: InChI=1S/C17H23NO6/c1-3-22-15(19)10-11-18(12-16(20)23-4-2)17(21)24-13-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3
• InChIKey: VEPJDXJBPAPOJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 51814-17-6
• MDL Number: MFCD16620779
• PubChem SID: 162058616
• PubChem CID: 54758795

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9592115
• LogD (pH = 7.4): 1.9592115
• Log P: 1.9592115
• Molar Refractivity: 86.3995 cm^3
• Polarizability: 34.078358 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%