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

• ChemBase ID: 185211
• Molecular Formular: C37H41FN2O10
• Molecular Mass: 692.7272432
• Monoisotopic Mass: 692.27452374
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@H](NC[C@H](NC(=O)OC(C)(C)C)Cc1ccc(OC(=O)OC(C)(C)C)cc1)C)cc2)Oc1c(F)cccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](Cc1ccc(cc1)OC(=O)OC(C)(C)C)CN[C@@H](C(=O)Oc1ccc2c(c1)occ(c2=O)Oc1ccccc1F)C
• InChI: InChI=1S/C37H41FN2O10/c1-22(33(42)46-26-16-17-27-30(19-26)45-21-31(32(27)41)48-29-11-9-8-10-28(29)38)39-20-24(40-34(43)49-36(2,3)4)18-23-12-14-25(15-13-23)47-35(44)50-37(5,6)7/h8-17,19,21-22,24,39H,18,20H2,1-7H3,(H,40,43)/t22-,24-/m1/s1
• InChIKey: SIEIYQDXZACHFR-ISKFKSNPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241121
• PubChem CID: 16396214

CALCULATED PROPERTIES

• Acid pKa: 13.708371
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 6.783578
• LogD (pH = 7.4): 7.0963297
• Log P: 7.1022134
• Molar Refractivity: 179.9146 cm^3
• Polarizability: 70.2844 Å^3
• Polar Surface Area: 147.72 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds