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

• ChemBase ID: 198299
• Molecular Formular: C23H29NO6S
• Molecular Mass: 447.54446
• Monoisotopic Mass: 447.17155865
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)CCC3
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)c1c2CCC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H29NO6S/c1-13-18(10-9-15-14-7-6-8-16(14)20(25)29-19(13)15)28-21(26)17(11-12-31-5)24-22(27)30-23(2,3)4/h9-10,17H,6-8,11-12H2,1-5H3,(H,24,27)/t17-/m0/s1
• InChIKey: WSIBBZVFSWMYKD-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: 6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164254209
• PubChem CID: 1802045

CALCULATED PROPERTIES

• Acid pKa: 12.956046
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.36799
• LogD (pH = 7.4): 4.367989
• Log P: 4.36799
• Molar Refractivity: 118.9754 cm^3
• Polarizability: 46.418034 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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