About [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-propan-2-ylcarbamic acid
[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-propan-2-ylcarbamic acid (PubChem CID 68806459) has the molecular formula C30H46N2O5Si
and a molecular weight of 542.79 g/mol. Its IUPAC name is [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-propan-2-ylcarbamic acid.
Molecular Properties
| Compound Name | [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-propan-2-ylcarbamic acid |
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| PubChem CID | 68806459 |
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| Molecular Formula | C30H46N2O5Si |
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| Molecular Weight | 542.79 g/mol |
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| Exact Mass | 542.32 |
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| IUPAC Name | [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-propan-2-ylcarbamic acid |
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| SMILES | CC(C)N(CC[C@@H](CN(C)C(=O)OC(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)O |
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| InChI | InChI=1S/C30H46N2O5Si/c1-23(2)32(27(33)34)21-20-24(22-31(9)28(35)36-29(3,4)5)37-38(30(6,7)8,25-16-12-10-13-17-25)26-18-14-11-15-19-26/h10-19,23-24H,20-22H2,1-9H3,(H,33,34)/t24-/m0/s1 |
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| InChIKey | PRDMTSJVMMPNRI-DEOSSOPVSA-N |
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| XLogP | 5.58 |
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| TPSA | 79.31 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 542.79 |
| LogP ≤ 5 | 5.58 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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 [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-propan-2-ylcarbamic acid?
The IUPAC name of [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-propan-2-ylcarbamic acid (CID 68806459) is [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-propan-2-ylcarbamic acid.
What is the SMILES notation for [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-propan-2-ylcarbamic acid?
The canonical SMILES for [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-propan-2-ylcarbamic acid is CC(C)N(CC[C@@H](CN(C)C(=O)OC(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)O.
What is the InChIKey of [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-propan-2-ylcarbamic acid?
The InChIKey is PRDMTSJVMMPNRI-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H46N2O5Si/c1-23(2)32(27(33)34)21-20-24(22-31(9)28(35)36-29(3,4)5)37-38(30(6,7)8,25-16-12-10-13-17-25)26-18-14-11-15-19-26/h10-19,23-24H,20-22H2,1-9H3,(H,33,34)/t24-/m0/s1.
What are the key properties of [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-propan-2-ylcarbamic acid?
[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-propan-2-ylcarbamic acid has a molecular weight of 542.79 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-propan-2-ylcarbamic acid is sourced from PubChem (CID 68806459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).