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

• ChemBase ID: 195998
• Molecular Formular: C25H29NO7S
• Molecular Mass: 487.56526
• Monoisotopic Mass: 487.16647327
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)ccc(c3)OC
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)c1c2ccc(c1)OC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H29NO7S/c1-14-20(31-23(28)19(11-12-34-6)26-24(29)33-25(2,3)4)10-9-17-16-8-7-15(30-5)13-18(16)22(27)32-21(14)17/h7-10,13,19H,11-12H2,1-6H3,(H,26,29)/t19-/m0/s1
• InChIKey: IVWKIEICWULUGC-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251908
• PubChem CID: 1799833

CALCULATED PROPERTIES

• Acid pKa: 12.946389
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.676499
• LogD (pH = 7.4): 4.6764975
• Log P: 4.676499
• Molar Refractivity: 129.3912 cm^3
• Polarizability: 51.522278 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