About tert-butyl-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-5-fluorophenyl)-4-oxobutan-2-yl]amino]-oxidosulfanium
tert-butyl-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-5-fluorophenyl)-4-oxobutan-2-yl]amino]-oxidosulfanium (PubChem CID 173153296) has the molecular formula C20H33ClFNO3SSi
and a molecular weight of 450.09 g/mol. Its IUPAC name is tert-butyl-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-5-fluorophenyl)-4-oxobutan-2-yl]amino]-oxidosulfanium.
Molecular Properties
| Compound Name | tert-butyl-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-5-fluorophenyl)-4-oxobutan-2-yl]amino]-oxidosulfanium |
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| PubChem CID | 173153296 |
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| Molecular Formula | C20H33ClFNO3SSi |
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| Molecular Weight | 450.09 g/mol |
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| Exact Mass | 449.16 |
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| IUPAC Name | tert-butyl-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-5-fluorophenyl)-4-oxobutan-2-yl]amino]-oxidosulfanium |
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| SMILES | CC(C)(C)[S+]([O-])N[C@@](C)(c1cc(F)cc(Cl)c1)[C@@H](C=O)O[Si](C)(C)C(C)(C)C |
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| InChI | InChI=1S/C20H33ClFNO3SSi/c1-18(2,3)27(25)23-20(7,14-10-15(21)12-16(22)11-14)17(13-24)26-28(8,9)19(4,5)6/h10-13,17,23H,1-9H3/t17-,20+,27?/m1/s1 |
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| InChIKey | ZKUWACDIYCDUPK-GYAZLVIPSA-N |
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| XLogP | 5.34 |
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| TPSA | 61.39 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 450.09 |
| LogP ≤ 5 | 5.34 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-5-fluorophenyl)-4-oxobutan-2-yl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-5-fluorophenyl)-4-oxobutan-2-yl]amino]-oxidosulfanium (CID 173153296) is tert-butyl-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-5-fluorophenyl)-4-oxobutan-2-yl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-5-fluorophenyl)-4-oxobutan-2-yl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-5-fluorophenyl)-4-oxobutan-2-yl]amino]-oxidosulfanium is CC(C)(C)[S+]([O-])N[C@@](C)(c1cc(F)cc(Cl)c1)[C@@H](C=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-5-fluorophenyl)-4-oxobutan-2-yl]amino]-oxidosulfanium?
The InChIKey is ZKUWACDIYCDUPK-GYAZLVIPSA-N. The full InChI is InChI=1S/C20H33ClFNO3SSi/c1-18(2,3)27(25)23-20(7,14-10-15(21)12-16(22)11-14)17(13-24)26-28(8,9)19(4,5)6/h10-13,17,23H,1-9H3/t17-,20+,27?/m1/s1.
What are the key properties of tert-butyl-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-5-fluorophenyl)-4-oxobutan-2-yl]amino]-oxidosulfanium?
tert-butyl-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-5-fluorophenyl)-4-oxobutan-2-yl]amino]-oxidosulfanium has a molecular weight of 450.09 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-5-fluorophenyl)-4-oxobutan-2-yl]amino]-oxidosulfanium is sourced from PubChem (CID 173153296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).