tert-butyl 2-[4-({[(2-{[({4-[2-(tert-butoxy)-2-oxoethyl]phenyl}methyl)amino]oxy}-2-oxoacetyl)oxy]amino}methyl)phenyl]acetate

• ChemBase ID: 811094
• Molecular Formular: C28H36N2O8
• Molecular Mass: 528.59404
• Monoisotopic Mass: 528.24716612
• SMILES: O(C(=O)C(=O)ONCc1ccc(cc1)CC(=O)OC(C)(C)C)NCc1ccc(cc1)CC(=O)OC(C)(C)C
• Canonical SMILES: O=C(C(=O)ONCc1ccc(cc1)CC(=O)OC(C)(C)C)ONCc1ccc(cc1)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H36N2O8/c1-27(2,3)35-23(31)15-19-7-11-21(12-8-19)17-29-37-25(33)26(34)38-30-18-22-13-9-20(10-14-22)16-24(32)36-28(4,5)6/h7-14,29-30H,15-18H2,1-6H3
• InChIKey: LQFKFGIBYKDHHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[4-({[(2-{[({4-[2-(tert-butoxy)-2-oxoethyl]phenyl}methyl)amino]oxy}-2-oxoacetyl)oxy]amino}methyl)phenyl]acetate
• IUPAC Traditional name: tert-butyl 2-[4-({[(2-{[({4-[2-(tert-butoxy)-2-oxoethyl]phenyl}methyl)amino]oxy}-2-oxoacetyl)oxy]amino}methyl)phenyl]acetate
• Synonyms: 4-TERT-BUTOXYCARBONYLMETHYL-BENZYLAMINE OXALATE

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 5.0199924
• LogD (pH = 7.4): 5.0258274
• Log P: 5.0259023
• Molar Refractivity: 160.7964 cm^3
• Polarizability: 55.520702 Å^3
• Polar Surface Area: 129.26 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%