7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase ID: 195288
• Molecular Formular: C23H29NO6S
• Molecular Mass: 447.54446
• Monoisotopic Mass: 447.17155865
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)C
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1cc(C)cc2c1c1CCCc1c(=O)o2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H29NO6S/c1-13-11-17-19(14-7-6-8-15(14)20(25)28-17)18(12-13)29-21(26)16(9-10-31-5)24-22(27)30-23(2,3)4/h11-12,16H,6-10H2,1-5H3,(H,24,27)/t16-/m0/s1
• InChIKey: QJDYXERNILZNNA-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: 7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl (2S)-2-[(tert-butoxycarbonyl)amino]-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164251198
• PubChem CID: 1748646

CALCULATED PROPERTIES

• Acid pKa: 13.099706
• 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: 46.418106 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