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

• ChemBase ID: 198083
• Molecular Formular: C23H29NO6S
• Molecular Mass: 447.54446
• Monoisotopic Mass: 447.17155865
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)cc3)CCCC2
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1ccc2c(c1)oc(=O)c1c2CCCC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H29NO6S/c1-23(2,3)30-22(27)24-18(11-12-31-4)21(26)28-14-9-10-16-15-7-5-6-8-17(15)20(25)29-19(16)13-14/h9-10,13,18H,5-8,11-12H2,1-4H3,(H,24,27)/t18-/m0/s1
• InChIKey: QBIAWVANQHYYFB-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253993
• PubChem CID: 1752395

CALCULATED PROPERTIES

• Acid pKa: 12.874847
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.299137
• LogD (pH = 7.4): 4.299136
• Log P: 4.299137
• Molar Refractivity: 118.5352 cm^3
• Polarizability: 46.490864 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