8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase ID: 195904
• Molecular Formular: C24H27NO7S
• Molecular Mass: 473.53868
• Monoisotopic Mass: 473.15082321
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)cc3)ccc(c2)OC
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1ccc2c(c1)oc(=O)c1c2ccc(c1)OC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H27NO7S/c1-24(2,3)32-23(28)25-19(10-11-33-5)22(27)30-15-7-9-17-16-8-6-14(29-4)12-18(16)21(26)31-20(17)13-15/h6-9,12-13,19H,10-11H2,1-5H3,(H,25,28)/t19-/m0/s1
• InChIKey: JIJZQFGVCDLOKP-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: 8-methoxy-6-oxobenzo[c]chromen-3-yl (2S)-2-[(tert-butoxycarbonyl)amino]-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164251814
• PubChem CID: 1799612

CALCULATED PROPERTIES

• Acid pKa: 12.866755
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1630774
• LogD (pH = 7.4): 4.163076
• Log P: 4.1630774
• Molar Refractivity: 124.35 cm^3
• Polarizability: 49.75842 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds