About 2-(2-methyloxiran-2-yl)ethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
2-(2-methyloxiran-2-yl)ethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 134872042) has the molecular formula C30H43NO6Si
and a molecular weight of 541.76 g/mol. Its IUPAC name is 2-(2-methyloxiran-2-yl)ethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
Molecular Properties
| Compound Name | 2-(2-methyloxiran-2-yl)ethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate |
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| PubChem CID | 134872042 |
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| Molecular Formula | C30H43NO6Si |
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| Molecular Weight | 541.76 g/mol |
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| Exact Mass | 541.29 |
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| IUPAC Name | 2-(2-methyloxiran-2-yl)ethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate |
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| SMILES | CC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCCC1(C)CO1 |
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| InChI | InChI=1S/C30H43NO6Si/c1-22(25(31-27(33)36-28(2,3)4)26(32)34-20-19-30(8)21-35-30)37-38(29(5,6)7,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-18,22,25H,19-21H2,1-8H3,(H,31,33)/t22?,25-,30?/m0/s1 |
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| InChIKey | QOZRLDXOXSGAKY-DZHMJCDGSA-N |
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| XLogP | 4.57 |
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| TPSA | 86.39 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 541.76 |
| LogP ≤ 5 | 4.57 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(2-methyloxiran-2-yl)ethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of 2-(2-methyloxiran-2-yl)ethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 134872042) is 2-(2-methyloxiran-2-yl)ethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for 2-(2-methyloxiran-2-yl)ethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for 2-(2-methyloxiran-2-yl)ethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCCC1(C)CO1.
What is the InChIKey of 2-(2-methyloxiran-2-yl)ethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is QOZRLDXOXSGAKY-DZHMJCDGSA-N. The full InChI is InChI=1S/C30H43NO6Si/c1-22(25(31-27(33)36-28(2,3)4)26(32)34-20-19-30(8)21-35-30)37-38(29(5,6)7,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-18,22,25H,19-21H2,1-8H3,(H,31,33)/t22?,25-,30?/m0/s1.
What are the key properties of 2-(2-methyloxiran-2-yl)ethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
2-(2-methyloxiran-2-yl)ethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 541.76 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyloxiran-2-yl)ethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 134872042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).