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

• ChemBase ID: 196447
• Molecular Formular: C24H31NO6S
• Molecular Mass: 461.57104
• Monoisotopic Mass: 461.18720872
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)CCCC3
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)c1c2CCCC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H31NO6S/c1-14-19(11-10-16-15-8-6-7-9-17(15)21(26)30-20(14)16)29-22(27)18(12-13-32-5)25-23(28)31-24(2,3)4/h10-11,18H,6-9,12-13H2,1-5H3,(H,25,28)/t18-/m0/s1
• InChIKey: MFUBYHLAMSNXBQ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252357
• PubChem CID: 1800902

CALCULATED PROPERTIES

• Acid pKa: 12.956049
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8125587
• LogD (pH = 7.4): 4.8125577
• Log P: 4.8125587
• Molar Refractivity: 123.5764 cm^3
• Polarizability: 48.25338 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