3-(2-fluorophenoxy)-4-oxo-4H-chromen-7-yl (2R)-6-{[(tert-butoxy)carbonyl]amino}-2-[(2R)-2-{[(tert-butoxy)carbonyl]amino}propanamido]hexanoate

• ChemBase ID: 192743
• Molecular Formular: C34H42FN3O10
• Molecular Mass: 671.7097832
• Monoisotopic Mass: 671.28542278
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C)CCCCNC(=O)OC(C)(C)C)cc2)Oc1c(F)cccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)N[C@@H](C(=O)Oc1ccc2c(c1)occ(c2=O)Oc1ccccc1F)CCCCNC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C34H42FN3O10/c1-20(37-32(43)48-34(5,6)7)29(40)38-24(13-10-11-17-36-31(42)47-33(2,3)4)30(41)45-21-15-16-22-26(18-21)44-19-27(28(22)39)46-25-14-9-8-12-23(25)35/h8-9,12,14-16,18-20,24H,10-11,13,17H2,1-7H3,(H,36,42)(H,37,43)(H,38,40)/t20-,24-/m1/s1
• InChIKey: PVHBKICIRAQOFH-HYBUGGRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenoxy)-4-oxo-4H-chromen-7-yl (2R)-6-{[(tert-butoxy)carbonyl]amino}-2-[(2R)-2-{[(tert-butoxy)carbonyl]amino}propanamido]hexanoate
• IUPAC Traditional name: 3-(2-fluorophenoxy)-4-oxochromen-7-yl (2R)-6-[(tert-butoxycarbonyl)amino]-2-[(2R)-2-[(tert-butoxycarbonyl)amino]propanamido]hexanoate

Database IDs

• PubChem SID: 164248653
• PubChem CID: 16397908

CALCULATED PROPERTIES

• Acid pKa: 11.591878
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 4.9368806
• LogD (pH = 7.4): 4.9368563
• Log P: 4.936881
• Molar Refractivity: 171.0734 cm^3
• Polarizability: 66.449 Å^3
• Polar Surface Area: 167.59 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds