About methyl (2S)-2-[4-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]-2-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetate
methyl (2S)-2-[4-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]-2-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetate (PubChem CID 59567892) has the molecular formula C27H38FNO6Si
and a molecular weight of 519.69 g/mol. Its IUPAC name is methyl (2S)-2-[4-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]-2-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetate.
Molecular Properties
| Compound Name | methyl (2S)-2-[4-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]-2-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetate |
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| PubChem CID | 59567892 |
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| Molecular Formula | C27H38FNO6Si |
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| Molecular Weight | 519.69 g/mol |
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| Exact Mass | 519.25 |
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| IUPAC Name | methyl (2S)-2-[4-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]-2-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetate |
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| SMILES | COC(=O)[C@H](c1ccc(O[Si](C)(C)C(C)(C)C)cc1F)N(C(=O)OC(C)(C)C)c1ccc(OC)cc1 |
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| InChI | InChI=1S/C27H38FNO6Si/c1-26(2,3)34-25(31)29(18-11-13-19(32-7)14-12-18)23(24(30)33-8)21-16-15-20(17-22(21)28)35-36(9,10)27(4,5)6/h11-17,23H,1-10H3/t23-/m0/s1 |
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| InChIKey | ARHVYXSCUAXSIC-QHCPKHFHSA-N |
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| XLogP | 6.87 |
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| TPSA | 74.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 519.69 |
| LogP ≤ 5 | 6.87 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl (2S)-2-[4-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]-2-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetate?
The IUPAC name of methyl (2S)-2-[4-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]-2-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetate (CID 59567892) is methyl (2S)-2-[4-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]-2-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetate.
What is the SMILES notation for methyl (2S)-2-[4-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]-2-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetate?
The canonical SMILES for methyl (2S)-2-[4-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]-2-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetate is COC(=O)[C@H](c1ccc(O[Si](C)(C)C(C)(C)C)cc1F)N(C(=O)OC(C)(C)C)c1ccc(OC)cc1.
What is the InChIKey of methyl (2S)-2-[4-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]-2-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetate?
The InChIKey is ARHVYXSCUAXSIC-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H38FNO6Si/c1-26(2,3)34-25(31)29(18-11-13-19(32-7)14-12-18)23(24(30)33-8)21-16-15-20(17-22(21)28)35-36(9,10)27(4,5)6/h11-17,23H,1-10H3/t23-/m0/s1.
What are the key properties of methyl (2S)-2-[4-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]-2-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetate?
methyl (2S)-2-[4-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]-2-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetate has a molecular weight of 519.69 g/mol, XLogP of 6.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]-2-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetate is sourced from PubChem (CID 59567892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).