ethyl 3-(2-{[(tert-butoxy)carbonyl]amino}phenyl)-3-oxopropanoate

• ChemBase ID: 797776
• Molecular Formular: C16H21NO5
• Molecular Mass: 307.34164
• Monoisotopic Mass: 307.14197278
• SMILES: C(=O)(CC(=O)c1c(cccc1)NC(=O)OC(C)(C)C)OCC
• Canonical SMILES: CCOC(=O)CC(=O)c1ccccc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H21NO5/c1-5-21-14(19)10-13(18)11-8-6-7-9-12(11)17-15(20)22-16(2,3)4/h6-9H,5,10H2,1-4H3,(H,17,20)
• InChIKey: ZWVKICHJUKXLQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2-{[(tert-butoxy)carbonyl]amino}phenyl)-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-{2-[(tert-butoxycarbonyl)amino]phenyl}-3-oxopropanoate
• Synonyms: 3-(2-tert-Butoxycarbonylamino-phenyl)-3-oxo-propionic acid ethyl ester

Database IDs

• CAS Number: 1017781-46-2

CALCULATED PROPERTIES

• Acid pKa: 10.590613
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8367815
• LogD (pH = 7.4): 2.8365057
• Log P: 2.8367848
• Molar Refractivity: 82.6148 cm^3
• Polarizability: 31.490057 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%