3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase ID: 197984
• Molecular Formular: C27H29NO6S
• Molecular Mass: 495.58726
• Monoisotopic Mass: 495.17155865
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OC(=O)[C@@H](NC(=O)OCc1ccccc1)CCSC)C
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1cc(C)cc2c1c1CCCCc1c(=O)o2)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C27H29NO6S/c1-17-14-22-24(19-10-6-7-11-20(19)25(29)33-22)23(15-17)34-26(30)21(12-13-35-2)28-27(31)32-16-18-8-4-3-5-9-18/h3-5,8-9,14-15,21H,6-7,10-13,16H2,1-2H3,(H,28,31)/t21-/m0/s1
• InChIKey: OKGHOUBDVAHHKM-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: 3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164253894
• PubChem CID: 1752139

CALCULATED PROPERTIES

• Acid pKa: 13.099407
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.4830723
• LogD (pH = 7.4): 5.4830713
• Log P: 5.4830723
• Molar Refractivity: 134.3834 cm^3
• Polarizability: 52.301388 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