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

• ChemBase ID: 183956
• Molecular Formular: C25H27NO7S
• Molecular Mass: 485.54938
• Monoisotopic Mass: 485.15082321
• SMILES: c12c(=O)cc(oc1cc(cc2O)OC(=O)C(NC(=O)OC(C)(C)C)CCSC)c1ccccc1
• Canonical SMILES: CSCCC(C(=O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H27NO7S/c1-25(2,3)33-24(30)26-17(10-11-34-4)23(29)31-16-12-18(27)22-19(28)14-20(32-21(22)13-16)15-8-6-5-7-9-15/h5-9,12-14,17,27H,10-11H2,1-4H3,(H,26,30)
• InChIKey: JNXHHELBRABMNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: 5-hydroxy-4-oxo-2-phenylchromen-7-yl 2-[(tert-butoxycarbonyl)amino]-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164239866
• PubChem CID: 5824782

CALCULATED PROPERTIES

• Acid pKa: 8.119013
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.7082067
• LogD (pH = 7.4): 4.63402
• Log P: 4.709241
• Molar Refractivity: 129.8998 cm^3
• Polarizability: 50.031906 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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