About [(3R)-1-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl] methanesulfonate
[(3R)-1-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl] methanesulfonate (PubChem CID 175291418) has the molecular formula C27H41NO6SSi
and a molecular weight of 535.78 g/mol. Its IUPAC name is [(3R)-1-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl] methanesulfonate.
Molecular Properties
| Compound Name | [(3R)-1-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl] methanesulfonate |
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| PubChem CID | 175291418 |
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| Molecular Formula | C27H41NO6SSi |
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| Molecular Weight | 535.78 g/mol |
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| Exact Mass | 535.24 |
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| IUPAC Name | [(3R)-1-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl] methanesulfonate |
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| SMILES | CC(NC(=O)OC(C)(C)C)[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OS(C)(=O)=O |
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| InChI | InChI=1S/C27H41NO6SSi/c1-21(28-25(29)33-26(2,3)4)24(34-35(8,30)31)19-20-32-36(27(5,6)7,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h9-18,21,24H,19-20H2,1-8H3,(H,28,29)/t21?,24-/m1/s1 |
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| InChIKey | ABHKPTZUILQGHE-MQNHUJCZSA-N |
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| XLogP | 4.21 |
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| TPSA | 90.93 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 535.78 |
| LogP ≤ 5 | 4.21 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(3R)-1-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl] methanesulfonate?
The IUPAC name of [(3R)-1-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl] methanesulfonate (CID 175291418) is [(3R)-1-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl] methanesulfonate.
What is the SMILES notation for [(3R)-1-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl] methanesulfonate?
The canonical SMILES for [(3R)-1-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl] methanesulfonate is CC(NC(=O)OC(C)(C)C)[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OS(C)(=O)=O.
What is the InChIKey of [(3R)-1-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl] methanesulfonate?
The InChIKey is ABHKPTZUILQGHE-MQNHUJCZSA-N. The full InChI is InChI=1S/C27H41NO6SSi/c1-21(28-25(29)33-26(2,3)4)24(34-35(8,30)31)19-20-32-36(27(5,6)7,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h9-18,21,24H,19-20H2,1-8H3,(H,28,29)/t21?,24-/m1/s1.
What are the key properties of [(3R)-1-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl] methanesulfonate?
[(3R)-1-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl] methanesulfonate has a molecular weight of 535.78 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl] methanesulfonate is sourced from PubChem (CID 175291418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).