methyl (2R)-4-(methylsulfanyl)-2-{[(1R,3S,4R,5S)-1,3,4,5-tetrakis(acetyloxy)cyclohexyl]formamido}butanoate

• ChemBase ID: 184879
• Molecular Formular: C21H31NO11S
• Molecular Mass: 505.53594
• Monoisotopic Mass: 505.16178182
• SMILES: [C@]1(C(=O)N[C@@H](C(=O)OC)CCSC)(C[C@@H]([C@H]([C@H](C1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CSCC[C@H](C(=O)OC)NC(=O)[C@]1(OC(=O)C)C[C@H](OC(=O)C)[C@H]([C@H](C1)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C21H31NO11S/c1-11(23)30-16-9-21(33-14(4)26,10-17(31-12(2)24)18(16)32-13(3)25)20(28)22-15(7-8-34-6)19(27)29-5/h15-18H,7-10H2,1-6H3,(H,22,28)/t15-,16+,17+,18-,21+/m1/s1
• InChIKey: WMVNBHGOGIKWIW-GFZGVUQPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-4-(methylsulfanyl)-2-{[(1R,3S,4R,5S)-1,3,4,5-tetrakis(acetyloxy)cyclohexyl]formamido}butanoate
• IUPAC Traditional name: methyl (2R)-4-(methylsulfanyl)-2-{[(1R,3S,4R,5S)-1,3,4,5-tetrakis(acetyloxy)cyclohexyl]formamido}butanoate

Database IDs

• PubChem SID: 164240789
• PubChem CID: 16396112

CALCULATED PROPERTIES

• Acid pKa: 11.763131
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.66998494
• LogD (pH = 7.4): -0.67000145
• Log P: -0.66998476
• Molar Refractivity: 115.4664 cm^3
• Polarizability: 47.106544 Å^3
• Polar Surface Area: 160.6 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: *-L-isomers
• Classification: Rare Derivatives of Natural Compounds