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

• ChemBase ID: 181858
• Molecular Formular: C38H41FN2O11
• Molecular Mass: 720.7373432
• Monoisotopic Mass: 720.26943836
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)CCCNC(=O)[C@H](NC(=O)OC(C)(C)C)Cc1ccc(OC(=O)OC(C)(C)C)cc1)cc2)Oc1c(F)cccc1
• Canonical SMILES: O=C(Oc1ccc2c(c1)occ(c2=O)Oc1ccccc1F)CCCNC(=O)[C@@H](Cc1ccc(cc1)OC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C38H41FN2O11/c1-37(2,3)51-35(45)41-28(20-23-13-15-24(16-14-23)49-36(46)52-38(4,5)6)34(44)40-19-9-12-32(42)48-25-17-18-26-30(21-25)47-22-31(33(26)43)50-29-11-8-7-10-27(29)39/h7-8,10-11,13-18,21-22,28H,9,12,19-20H2,1-6H3,(H,40,44)(H,41,45)/t28-/m1/s1
• InChIKey: DNDJBZFXIIDGKE-MUUNZHRXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237768
• PubChem CID: 16395303

CALCULATED PROPERTIES

• Acid pKa: 12.841174
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 6.4704323
• LogD (pH = 7.4): 6.470431
• Log P: 6.4704323
• Molar Refractivity: 185.0293 cm^3
• Polarizability: 71.858 Å^3
• Polar Surface Area: 164.79 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Conformers
• Classification: Derivatives & analogs of Natural Compounds