4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase ID: 184555
• Molecular Formular: C22H27NO6S
• Molecular Mass: 433.51788
• Monoisotopic Mass: 433.15590859
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)CCSC)cc3)CCC2
• Canonical SMILES: CSCC[C@H](C(=O)Oc1ccc2c(c1)oc(=O)c1c2CCC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H27NO6S/c1-22(2,3)29-21(26)23-17(10-11-30-4)20(25)27-13-8-9-15-14-6-5-7-16(14)19(24)28-18(15)12-13/h8-9,12,17H,5-7,10-11H2,1-4H3,(H,23,26)/t17-/m1/s1
• InChIKey: GJGJKMRTUVQHMH-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: 4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl (2R)-2-[(tert-butoxycarbonyl)amino]-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164240465
• PubChem CID: 1787795

CALCULATED PROPERTIES

• Acid pKa: 12.874844
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8545685
• LogD (pH = 7.4): 3.8545673
• Log P: 3.8545687
• Molar Refractivity: 113.9342 cm^3
• Polarizability: 44.65611 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