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

• ChemBase ID: 197609
• Molecular Formular: C26H27NO6S
• Molecular Mass: 481.56068
• Monoisotopic Mass: 481.15590859
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)CCSC)CCC3
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)c1c2CCC1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C26H27NO6S/c1-16-22(12-11-19-18-9-6-10-20(18)24(28)33-23(16)19)32-25(29)21(13-14-34-2)27-26(30)31-15-17-7-4-3-5-8-17/h3-5,7-8,11-12,21H,6,9-10,13-15H2,1-2H3,(H,27,30)/t21-/m0/s1
• InChIKey: LIIBMONONNCOBB-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253519
• PubChem CID: 1751390

CALCULATED PROPERTIES

• Acid pKa: 12.9260645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0385036
• LogD (pH = 7.4): 5.038502
• Log P: 5.0385036
• Molar Refractivity: 129.7824 cm^3
• Polarizability: 50.46365 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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