About 4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(4-phenylphenyl)methyl]hexanoic acid
4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(4-phenylphenyl)methyl]hexanoic acid (PubChem CID 21221094) has the molecular formula C36H49NO5Si
and a molecular weight of 603.88 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(4-phenylphenyl)methyl]hexanoic acid.
Molecular Properties
| Compound Name | 4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(4-phenylphenyl)methyl]hexanoic acid |
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| PubChem CID | 21221094 |
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| Molecular Formula | C36H49NO5Si |
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| Molecular Weight | 603.88 g/mol |
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| Exact Mass | 603.34 |
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| IUPAC Name | 4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(4-phenylphenyl)methyl]hexanoic acid |
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| SMILES | CC(C)(C)OC(=O)NC(Cc1ccccc1)C(CC(Cc1ccc(-c2ccccc2)cc1)C(=O)O)O[Si](C)(C)C(C)(C)C |
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| InChI | InChI=1S/C36H49NO5Si/c1-35(2,3)41-34(40)37-31(24-26-15-11-9-12-16-26)32(42-43(7,8)36(4,5)6)25-30(33(38)39)23-27-19-21-29(22-20-27)28-17-13-10-14-18-28/h9-22,30-32H,23-25H2,1-8H3,(H,37,40)(H,38,39) |
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| InChIKey | WRSFSDLDIGZPIX-UHFFFAOYSA-N |
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| XLogP | 8.51 |
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| TPSA | 84.86 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 603.88 |
| LogP ≤ 5 | 8.51 |
| H-Bond Donors ≤ 5 | 2 |
| 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 4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(4-phenylphenyl)methyl]hexanoic acid?
The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(4-phenylphenyl)methyl]hexanoic acid (CID 21221094) is 4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(4-phenylphenyl)methyl]hexanoic acid.
What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(4-phenylphenyl)methyl]hexanoic acid?
The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(4-phenylphenyl)methyl]hexanoic acid is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(CC(Cc1ccc(-c2ccccc2)cc1)C(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(4-phenylphenyl)methyl]hexanoic acid?
The InChIKey is WRSFSDLDIGZPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49NO5Si/c1-35(2,3)41-34(40)37-31(24-26-15-11-9-12-16-26)32(42-43(7,8)36(4,5)6)25-30(33(38)39)23-27-19-21-29(22-20-27)28-17-13-10-14-18-28/h9-22,30-32H,23-25H2,1-8H3,(H,37,40)(H,38,39).
What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(4-phenylphenyl)methyl]hexanoic acid?
4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(4-phenylphenyl)methyl]hexanoic acid has a molecular weight of 603.88 g/mol, XLogP of 8.51, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(4-phenylphenyl)methyl]hexanoic acid is sourced from PubChem (CID 21221094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).