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

• ChemBase ID: 183337
• Molecular Formular: C35H36FNO9
• Molecular Mass: 633.6600432
• Monoisotopic Mass: 633.23740996
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)Cc1ccc(OC(=O)OC(C)(C)C)cc1)cc2)c1ccc(cc1)F
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)Oc1ccc2c(c1)oc(c(c2=O)c1ccc(cc1)F)C)Cc1ccc(cc1)OC(=O)OC(C)(C)C
• InChI: InChI=1S/C35H36FNO9/c1-20-29(22-10-12-23(36)13-11-22)30(38)26-17-16-25(19-28(26)42-20)43-31(39)27(37-32(40)45-34(2,3)4)18-21-8-14-24(15-9-21)44-33(41)46-35(5,6)7/h8-17,19,27H,18H2,1-7H3,(H,37,40)/t27-/m1/s1
• InChIKey: MEOUIPAPUJSUGM-HHHXNRCGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239247
• PubChem CID: 16395678

CALCULATED PROPERTIES

• Acid pKa: 12.579014
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 7.363174
• LogD (pH = 7.4): 7.3631716
• Log P: 7.363174
• Molar Refractivity: 166.8153 cm^3
• Polarizability: 64.44605 Å^3
• Polar Surface Area: 126.46 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds