About trimethylsilyl 4-[[4-oxo-3-(trimethylsilylamino)-4-trimethylsilyloxybutyl]disulfanyl]-2-(trimethylsilylamino)butanoate
trimethylsilyl 4-[[4-oxo-3-(trimethylsilylamino)-4-trimethylsilyloxybutyl]disulfanyl]-2-(trimethylsilylamino)butanoate (PubChem CID 552899) has the molecular formula C20H48N2O4S2Si4
and a molecular weight of 557.09 g/mol. Its IUPAC name is trimethylsilyl 4-[[4-oxo-3-(trimethylsilylamino)-4-trimethylsilyloxybutyl]disulfanyl]-2-(trimethylsilylamino)butanoate.
Molecular Properties
| Compound Name | trimethylsilyl 4-[[4-oxo-3-(trimethylsilylamino)-4-trimethylsilyloxybutyl]disulfanyl]-2-(trimethylsilylamino)butanoate |
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| PubChem CID | 552899 |
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| Molecular Formula | C20H48N2O4S2Si4 |
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| Molecular Weight | 557.09 g/mol |
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| Exact Mass | 556.21 |
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| IUPAC Name | trimethylsilyl 4-[[4-oxo-3-(trimethylsilylamino)-4-trimethylsilyloxybutyl]disulfanyl]-2-(trimethylsilylamino)butanoate |
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| SMILES | C[Si](C)(C)NC(CCSSCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C |
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| InChI | InChI=1S/C20H48N2O4S2Si4/c1-29(2,3)21-17(19(23)25-31(7,8)9)13-15-27-28-16-14-18(22-30(4,5)6)20(24)26-32(10,11)12/h17-18,21-22H,13-16H2,1-12H3 |
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| InChIKey | VVODJOVRLCDBOE-UHFFFAOYSA-N |
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| XLogP | 5.49 |
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| TPSA | 76.66 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 557.09 |
| LogP ≤ 5 | 5.49 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of trimethylsilyl 4-[[4-oxo-3-(trimethylsilylamino)-4-trimethylsilyloxybutyl]disulfanyl]-2-(trimethylsilylamino)butanoate?
The IUPAC name of trimethylsilyl 4-[[4-oxo-3-(trimethylsilylamino)-4-trimethylsilyloxybutyl]disulfanyl]-2-(trimethylsilylamino)butanoate (CID 552899) is trimethylsilyl 4-[[4-oxo-3-(trimethylsilylamino)-4-trimethylsilyloxybutyl]disulfanyl]-2-(trimethylsilylamino)butanoate.
What is the SMILES notation for trimethylsilyl 4-[[4-oxo-3-(trimethylsilylamino)-4-trimethylsilyloxybutyl]disulfanyl]-2-(trimethylsilylamino)butanoate?
The canonical SMILES for trimethylsilyl 4-[[4-oxo-3-(trimethylsilylamino)-4-trimethylsilyloxybutyl]disulfanyl]-2-(trimethylsilylamino)butanoate is C[Si](C)(C)NC(CCSSCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C.
What is the InChIKey of trimethylsilyl 4-[[4-oxo-3-(trimethylsilylamino)-4-trimethylsilyloxybutyl]disulfanyl]-2-(trimethylsilylamino)butanoate?
The InChIKey is VVODJOVRLCDBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H48N2O4S2Si4/c1-29(2,3)21-17(19(23)25-31(7,8)9)13-15-27-28-16-14-18(22-30(4,5)6)20(24)26-32(10,11)12/h17-18,21-22H,13-16H2,1-12H3.
What are the key properties of trimethylsilyl 4-[[4-oxo-3-(trimethylsilylamino)-4-trimethylsilyloxybutyl]disulfanyl]-2-(trimethylsilylamino)butanoate?
trimethylsilyl 4-[[4-oxo-3-(trimethylsilylamino)-4-trimethylsilyloxybutyl]disulfanyl]-2-(trimethylsilylamino)butanoate has a molecular weight of 557.09 g/mol, XLogP of 5.49, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl 4-[[4-oxo-3-(trimethylsilylamino)-4-trimethylsilyloxybutyl]disulfanyl]-2-(trimethylsilylamino)butanoate is sourced from PubChem (CID 552899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).