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

• ChemBase ID: 181596
• Molecular Formular: C25H26FNO7S
• Molecular Mass: 503.5398432
• Monoisotopic Mass: 503.1414014
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)C(NC(=O)OC(C)(C)C)CCSC)cc2)Oc1ccc(F)cc1
• Canonical SMILES: CSCCC(C(=O)Oc1ccc2c(c1)occ(c2=O)Oc1ccc(cc1)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H26FNO7S/c1-25(2,3)34-24(30)27-19(11-12-35-4)23(29)33-17-9-10-18-20(13-17)31-14-21(22(18)28)32-16-7-5-15(26)6-8-16/h5-10,13-14,19H,11-12H2,1-4H3,(H,27,30)
• InChIKey: QWVXIFNXIURIOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237506
• PubChem CID: 4594040

CALCULATED PROPERTIES

• Acid pKa: 12.752867
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.7646317
• LogD (pH = 7.4): 4.7646303
• Log P: 4.7646317
• Molar Refractivity: 128.6795 cm^3
• Polarizability: 49.752953 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: *-L-isomers
• Classification: Rare Derivatives of Natural Compounds