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

• ChemBase ID: 198236
• Molecular Formular: C24H31NO6S
• Molecular Mass: 461.57104
• Monoisotopic Mass: 461.18720872
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)C
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1cc(C)cc2c1c1CCCCc1c(=O)o2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H31NO6S/c1-14-12-18-20(15-8-6-7-9-16(15)21(26)29-18)19(13-14)30-22(27)17(10-11-32-5)25-23(28)31-24(2,3)4/h12-13,17H,6-11H2,1-5H3,(H,25,28)/t17-/m0/s1
• InChIKey: HFDSXZROZYALFP-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254146
• PubChem CID: 1752747

CALCULATED PROPERTIES

• Acid pKa: 13.144164
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8125587
• LogD (pH = 7.4): 4.812558
• Log P: 4.8125587
• Molar Refractivity: 123.5764 cm^3
• Polarizability: 48.253452 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds