About 4-methylbenzenesulfonic acid;2-trimethylsilylethyl N-(2-amino-2-oxoethyl)-N-[(2S)-3-cyclohexyl-2-methylpropyl]carbamate
4-methylbenzenesulfonic acid;2-trimethylsilylethyl N-(2-amino-2-oxoethyl)-N-[(2S)-3-cyclohexyl-2-methylpropyl]carbamate (PubChem CID 123345621) has the molecular formula C25H44N2O6SSi
and a molecular weight of 528.79 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;2-trimethylsilylethyl N-(2-amino-2-oxoethyl)-N-[(2S)-3-cyclohexyl-2-methylpropyl]carbamate.
Molecular Properties
| Compound Name | 4-methylbenzenesulfonic acid;2-trimethylsilylethyl N-(2-amino-2-oxoethyl)-N-[(2S)-3-cyclohexyl-2-methylpropyl]carbamate |
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| PubChem CID | 123345621 |
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| Molecular Formula | C25H44N2O6SSi |
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| Molecular Weight | 528.79 g/mol |
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| Exact Mass | 528.27 |
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| IUPAC Name | 4-methylbenzenesulfonic acid;2-trimethylsilylethyl N-(2-amino-2-oxoethyl)-N-[(2S)-3-cyclohexyl-2-methylpropyl]carbamate |
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| SMILES | C[C@@H](CC1CCCCC1)CN(CC(N)=O)C(=O)OCC[Si](C)(C)C.Cc1ccc(S(=O)(=O)O)cc1 |
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| InChI | InChI=1S/C18H36N2O3Si.C7H8O3S/c1-15(12-16-8-6-5-7-9-16)13-20(14-17(19)21)18(22)23-10-11-24(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10/h15-16H,5-14H2,1-4H3,(H2,19,21);2-5H,1H3,(H,8,9,10)/t15-;/m0./s1 |
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| InChIKey | BRSKPTZPXCBDMY-RSAXXLAASA-N |
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| XLogP | 5.10 |
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| TPSA | 127.00 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 528.79 |
| LogP ≤ 5 | 5.10 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-methylbenzenesulfonic acid;2-trimethylsilylethyl N-(2-amino-2-oxoethyl)-N-[(2S)-3-cyclohexyl-2-methylpropyl]carbamate?
The IUPAC name of 4-methylbenzenesulfonic acid;2-trimethylsilylethyl N-(2-amino-2-oxoethyl)-N-[(2S)-3-cyclohexyl-2-methylpropyl]carbamate (CID 123345621) is 4-methylbenzenesulfonic acid;2-trimethylsilylethyl N-(2-amino-2-oxoethyl)-N-[(2S)-3-cyclohexyl-2-methylpropyl]carbamate.
What is the SMILES notation for 4-methylbenzenesulfonic acid;2-trimethylsilylethyl N-(2-amino-2-oxoethyl)-N-[(2S)-3-cyclohexyl-2-methylpropyl]carbamate?
The canonical SMILES for 4-methylbenzenesulfonic acid;2-trimethylsilylethyl N-(2-amino-2-oxoethyl)-N-[(2S)-3-cyclohexyl-2-methylpropyl]carbamate is C[C@@H](CC1CCCCC1)CN(CC(N)=O)C(=O)OCC[Si](C)(C)C.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;2-trimethylsilylethyl N-(2-amino-2-oxoethyl)-N-[(2S)-3-cyclohexyl-2-methylpropyl]carbamate?
The InChIKey is BRSKPTZPXCBDMY-RSAXXLAASA-N. The full InChI is InChI=1S/C18H36N2O3Si.C7H8O3S/c1-15(12-16-8-6-5-7-9-16)13-20(14-17(19)21)18(22)23-10-11-24(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10/h15-16H,5-14H2,1-4H3,(H2,19,21);2-5H,1H3,(H,8,9,10)/t15-;/m0./s1.
What are the key properties of 4-methylbenzenesulfonic acid;2-trimethylsilylethyl N-(2-amino-2-oxoethyl)-N-[(2S)-3-cyclohexyl-2-methylpropyl]carbamate?
4-methylbenzenesulfonic acid;2-trimethylsilylethyl N-(2-amino-2-oxoethyl)-N-[(2S)-3-cyclohexyl-2-methylpropyl]carbamate has a molecular weight of 528.79 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;2-trimethylsilylethyl N-(2-amino-2-oxoethyl)-N-[(2S)-3-cyclohexyl-2-methylpropyl]carbamate is sourced from PubChem (CID 123345621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).