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

• ChemBase ID: 183763
• Molecular Formular: C35H34F3NO10
• Molecular Mass: 685.6403696
• Monoisotopic Mass: 685.21348095
• SMILES: c1(c(c(=O)c2c(o1)cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)Cc1ccc(OC(=O)OC(C)(C)C)cc1)cc2)Oc1ccccc1)C(F)(F)F
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)Oc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1)C(F)(F)F)Cc1ccc(cc1)OC(=O)OC(C)(C)C
• InChI: InChI=1S/C35H34F3NO10/c1-33(2,3)48-31(42)39-25(18-20-12-14-22(15-13-20)46-32(43)49-34(4,5)6)30(41)45-23-16-17-24-26(19-23)47-29(35(36,37)38)28(27(24)40)44-21-10-8-7-9-11-21/h7-17,19,25H,18H2,1-6H3,(H,39,42)/t25-/m1/s1
• InChIKey: OEGQQDOYEOGSGK-RUZDIDTESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239673
• PubChem CID: 16395786

CALCULATED PROPERTIES

• Acid pKa: 12.124421
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 7.7077007
• LogD (pH = 7.4): 7.707693
• Log P: 7.7077007
• Molar Refractivity: 169.0756 cm^3
• Polarizability: 64.695404 Å^3
• Polar Surface Area: 135.69 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds