About methyl (2S,3S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate
methyl (2S,3S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate (PubChem CID 11236610) has the molecular formula C25H41NO5Si
and a molecular weight of 463.69 g/mol. Its IUPAC name is methyl (2S,3S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate.
Molecular Properties
| Compound Name | methyl (2S,3S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate |
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| PubChem CID | 11236610 |
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| Molecular Formula | C25H41NO5Si |
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| Molecular Weight | 463.69 g/mol |
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| Exact Mass | 463.28 |
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| IUPAC Name | methyl (2S,3S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate |
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| SMILES | C=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)OC)N(Cc1ccccc1)C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C25H41NO5Si/c1-11-15-20(31-32(9,10)25(5,6)7)21(22(27)29-8)26(23(28)30-24(2,3)4)18-19-16-13-12-14-17-19/h11-14,16-17,20-21H,1,15,18H2,2-10H3/t20-,21-/m0/s1 |
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| InChIKey | ULLYZTNHPAHSHF-SFTDATJTSA-N |
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| XLogP | 5.93 |
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| TPSA | 65.07 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 463.69 |
| LogP ≤ 5 | 5.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl (2S,3S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate?
The IUPAC name of methyl (2S,3S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate (CID 11236610) is methyl (2S,3S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate.
What is the SMILES notation for methyl (2S,3S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate?
The canonical SMILES for methyl (2S,3S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate is C=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)OC)N(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S,3S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate?
The InChIKey is ULLYZTNHPAHSHF-SFTDATJTSA-N. The full InChI is InChI=1S/C25H41NO5Si/c1-11-15-20(31-32(9,10)25(5,6)7)21(22(27)29-8)26(23(28)30-24(2,3)4)18-19-16-13-12-14-17-19/h11-14,16-17,20-21H,1,15,18H2,2-10H3/t20-,21-/m0/s1.
What are the key properties of methyl (2S,3S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate?
methyl (2S,3S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate has a molecular weight of 463.69 g/mol, XLogP of 5.93, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate is sourced from PubChem (CID 11236610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).