About dimethyl (2S,3S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypentanedioate
dimethyl (2S,3S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypentanedioate (PubChem CID 11283336) has the molecular formula C25H41NO7Si
and a molecular weight of 495.69 g/mol. Its IUPAC name is dimethyl (2S,3S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypentanedioate.
Molecular Properties
| Compound Name | dimethyl (2S,3S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypentanedioate |
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| PubChem CID | 11283336 |
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| Molecular Formula | C25H41NO7Si |
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| Molecular Weight | 495.69 g/mol |
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| Exact Mass | 495.27 |
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| IUPAC Name | dimethyl (2S,3S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypentanedioate |
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| SMILES | COC(=O)C[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/C25H41NO7Si/c1-24(2,3)32-23(29)26(17-18-14-12-11-13-15-18)21(22(28)31-8)19(16-20(27)30-7)33-34(9,10)25(4,5)6/h11-15,19,21H,16-17H2,1-10H3/t19-,21-/m0/s1 |
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| InChIKey | RNYHFELAAIFCTD-FPOVZHCZSA-N |
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| XLogP | 4.92 |
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| TPSA | 91.37 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 495.69 |
| LogP ≤ 5 | 4.92 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of dimethyl (2S,3S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypentanedioate?
The IUPAC name of dimethyl (2S,3S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypentanedioate (CID 11283336) is dimethyl (2S,3S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypentanedioate.
What is the SMILES notation for dimethyl (2S,3S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypentanedioate?
The canonical SMILES for dimethyl (2S,3S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypentanedioate is COC(=O)C[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 dimethyl (2S,3S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypentanedioate?
The InChIKey is RNYHFELAAIFCTD-FPOVZHCZSA-N. The full InChI is InChI=1S/C25H41NO7Si/c1-24(2,3)32-23(29)26(17-18-14-12-11-13-15-18)21(22(28)31-8)19(16-20(27)30-7)33-34(9,10)25(4,5)6/h11-15,19,21H,16-17H2,1-10H3/t19-,21-/m0/s1.
What are the key properties of dimethyl (2S,3S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypentanedioate?
dimethyl (2S,3S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypentanedioate has a molecular weight of 495.69 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypentanedioate is sourced from PubChem (CID 11283336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).