About methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate
methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate (PubChem CID 122404650) has the molecular formula C28H37NO6SSi
and a molecular weight of 543.76 g/mol. Its IUPAC name is methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate.
Molecular Properties
| Compound Name | methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate |
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| PubChem CID | 122404650 |
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| Molecular Formula | C28H37NO6SSi |
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| Molecular Weight | 543.76 g/mol |
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| Exact Mass | 543.21 |
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| IUPAC Name | methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate |
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| SMILES | COC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](Nc1ccc(OC)cc1)c1occc1S(=O)c1ccc(C)cc1 |
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| InChI | InChI=1S/C28H37NO6SSi/c1-19-9-15-22(16-10-19)36(31)23-17-18-34-25(23)24(29-20-11-13-21(32-5)14-12-20)26(27(30)33-6)35-37(7,8)28(2,3)4/h9-18,24,26,29H,1-8H3/t24-,26-,36?/m0/s1 |
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| InChIKey | KSXCRFQCRKOGJC-CXNHNNRNSA-N |
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| XLogP | 6.48 |
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| TPSA | 87.00 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 543.76 |
| LogP ≤ 5 | 6.48 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate?
The IUPAC name of methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate (CID 122404650) is methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate.
What is the SMILES notation for methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate?
The canonical SMILES for methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate is COC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](Nc1ccc(OC)cc1)c1occc1S(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate?
The InChIKey is KSXCRFQCRKOGJC-CXNHNNRNSA-N. The full InChI is InChI=1S/C28H37NO6SSi/c1-19-9-15-22(16-10-19)36(31)23-17-18-34-25(23)24(29-20-11-13-21(32-5)14-12-20)26(27(30)33-6)35-37(7,8)28(2,3)4/h9-18,24,26,29H,1-8H3/t24-,26-,36?/m0/s1.
What are the key properties of methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate?
methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate has a molecular weight of 543.76 g/mol, XLogP of 6.48, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate is sourced from PubChem (CID 122404650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).