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

• ChemBase ID: 53907
• Molecular Formular: C14H25NO6
• Molecular Mass: 303.3514
• Monoisotopic Mass: 303.16818753
• SMILES: N(CCC(=O)OCC)(C(=O)OC(C)(C)C)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CCN(C(=O)OC(C)(C)C)CC(=O)OCC
• InChI: InChI=1S/C14H25NO6/c1-6-19-11(16)8-9-15(10-12(17)20-7-2)13(18)21-14(3,4)5/h6-10H2,1-5H3
• InChIKey: DCKXWKWPBLYKJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{[(tert-butoxy)carbonyl](2-ethoxy-2-oxoethyl)amino}propanoate
• IUPAC Traditional name: ethyl 3-[(tert-butoxycarbonyl)(2-ethoxy-2-oxoethyl)amino]propanoate
• Synonyms: 3-(tert-Butoxycarbonyl-ethoxycarbonylmethyl-amino) -propionic acid ethyl ester

Database IDs

• MDL Number: MFCD15142792
• PubChem SID: 162058670
• PubChem CID: 11808850

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.288698
• LogD (pH = 7.4): 1.288698
• Log P: 1.288698
• Molar Refractivity: 75.5925 cm^3
• Polarizability: 30.059298 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%