2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl 3-[4-(benzyloxy)phenyl]-2-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase ID: 184581
• Molecular Formular: C37H35NO8
• Molecular Mass: 621.6757
• Monoisotopic Mass: 621.23626709
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)C(NC(=O)OC(C)(C)C)Cc1ccc(OCc3ccccc3)cc1)cc2)Oc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)Oc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1)C)Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C37H35NO8/c1-24-34(44-28-13-9-6-10-14-28)33(39)30-20-19-29(22-32(30)43-24)45-35(40)31(38-36(41)46-37(2,3)4)21-25-15-17-27(18-16-25)42-23-26-11-7-5-8-12-26/h5-20,22,31H,21,23H2,1-4H3,(H,38,41)
• InChIKey: CEVPMHOIMVGLSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl 3-[4-(benzyloxy)phenyl]-2-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 2-methyl-4-oxo-3-phenoxychromen-7-yl 3-[4-(benzyloxy)phenyl]-2-[(tert-butoxycarbonyl)amino]propanoate

Database IDs

• PubChem SID: 164240491
• PubChem CID: 3439555

CALCULATED PROPERTIES

• Acid pKa: 12.713137
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 7.3957024
• LogD (pH = 7.4): 7.3957005
• Log P: 7.3957024
• Molar Refractivity: 172.8883 cm^3
• Polarizability: 66.796196 Å^3
• Polar Surface Area: 109.39 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: *L, Conformers
• Classification: Derivatives & analogs of Natural Compounds