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

• ChemBase ID: 195741
• Molecular Formular: C25H25NO6S
• Molecular Mass: 467.5341
• Monoisotopic Mass: 467.14025853
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)[C@@H](NC(=O)OCc1ccccc1)CCSC)cc3)CCC2
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1ccc2c(c1)oc(=O)c1c2CCC1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C25H25NO6S/c1-33-13-12-21(26-25(29)30-15-16-6-3-2-4-7-16)24(28)31-17-10-11-19-18-8-5-9-20(18)23(27)32-22(19)14-17/h2-4,6-7,10-11,14,21H,5,8-9,12-13,15H2,1H3,(H,26,29)/t21-/m0/s1
• InChIKey: YLPQKVUENIXIQH-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251651
• PubChem CID: 1799265

CALCULATED PROPERTIES

• Acid pKa: 12.850789
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.525082
• LogD (pH = 7.4): 4.5250807
• Log P: 4.525082
• Molar Refractivity: 124.7412 cm^3
• Polarizability: 48.69991 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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