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

• ChemBase ID: 183218
• Molecular Formular: C23H25NO6S
• Molecular Mass: 443.5127
• Monoisotopic Mass: 443.14025853
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OC(=O)C(NC(=O)OC(C)(C)C)CCSC
• Canonical SMILES: CSCCC(C(=O)Oc1ccc2c(c1)oc(=O)c1c2cccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H25NO6S/c1-23(2,3)30-22(27)24-18(11-12-31-4)21(26)28-14-9-10-16-15-7-5-6-8-17(15)20(25)29-19(16)13-14/h5-10,13,18H,11-12H2,1-4H3,(H,24,27)
• InChIKey: WCLQIDPBCODTHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239128
• PubChem CID: 3839080

CALCULATED PROPERTIES

• Acid pKa: 12.9244585
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3207483
• LogD (pH = 7.4): 4.3207474
• Log P: 4.320749
• Molar Refractivity: 117.8868 cm^3
• Polarizability: 47.231007 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds