3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase ID: 180628
• Molecular Formular: C33H33NO8
• Molecular Mass: 571.61702
• Monoisotopic Mass: 571.22061702
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)C(NC(=O)OC(C)(C)C)Cc1ccccc1)cc2)c1cc2c(OCCCO2)cc1
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)Oc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C)Cc1ccccc1
• InChI: InChI=1S/C33H33NO8/c1-20-29(22-11-14-26-28(18-22)39-16-8-15-38-26)30(35)24-13-12-23(19-27(24)40-20)41-31(36)25(17-21-9-6-5-7-10-21)34-32(37)42-33(2,3)4/h5-7,9-14,18-19,25H,8,15-17H2,1-4H3,(H,34,37)
• InChIKey: RPQYWZQBRAKSRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl 2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoate

Database IDs

• PubChem SID: 164236538
• PubChem CID: 3406592

CALCULATED PROPERTIES

• Acid pKa: 12.894071
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.5130525
• LogD (pH = 7.4): 5.513051
• Log P: 5.5130525
• Molar Refractivity: 155.8601 cm^3
• Polarizability: 60.246067 Å^3
• Polar Surface Area: 109.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds