About 3-[3-butoxy-4-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophen-3-yl]phenyl]-2-methylpropanoic acid
3-[3-butoxy-4-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophen-3-yl]phenyl]-2-methylpropanoic acid (PubChem CID 67019052) has the molecular formula C25H35NO5S
and a molecular weight of 461.62 g/mol. Its IUPAC name is 3-[3-butoxy-4-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophen-3-yl]phenyl]-2-methylpropanoic acid.
Molecular Properties
| Compound Name | 3-[3-butoxy-4-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophen-3-yl]phenyl]-2-methylpropanoic acid |
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| PubChem CID | 67019052 |
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| Molecular Formula | C25H35NO5S |
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| Molecular Weight | 461.62 g/mol |
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| Exact Mass | 461.22 |
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| IUPAC Name | 3-[3-butoxy-4-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophen-3-yl]phenyl]-2-methylpropanoic acid |
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| SMILES | CCCCOc1cc(CC(C)C(=O)O)ccc1-c1csc(CN(C)C(=O)OC(C)(C)C)c1 |
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| InChI | InChI=1S/C25H35NO5S/c1-7-8-11-30-22-13-18(12-17(2)23(27)28)9-10-21(22)19-14-20(32-16-19)15-26(6)24(29)31-25(3,4)5/h9-10,13-14,16-17H,7-8,11-12,15H2,1-6H3,(H,27,28) |
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| InChIKey | SFZNISNLLMVYLL-UHFFFAOYSA-N |
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| XLogP | 6.22 |
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| TPSA | 76.07 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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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 | 461.62 |
| LogP ≤ 5 | 6.22 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[3-butoxy-4-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophen-3-yl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[3-butoxy-4-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophen-3-yl]phenyl]-2-methylpropanoic acid (CID 67019052) is 3-[3-butoxy-4-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophen-3-yl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-butoxy-4-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophen-3-yl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-butoxy-4-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophen-3-yl]phenyl]-2-methylpropanoic acid is CCCCOc1cc(CC(C)C(=O)O)ccc1-c1csc(CN(C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of 3-[3-butoxy-4-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophen-3-yl]phenyl]-2-methylpropanoic acid?
The InChIKey is SFZNISNLLMVYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO5S/c1-7-8-11-30-22-13-18(12-17(2)23(27)28)9-10-21(22)19-14-20(32-16-19)15-26(6)24(29)31-25(3,4)5/h9-10,13-14,16-17H,7-8,11-12,15H2,1-6H3,(H,27,28).
What are the key properties of 3-[3-butoxy-4-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophen-3-yl]phenyl]-2-methylpropanoic acid?
3-[3-butoxy-4-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophen-3-yl]phenyl]-2-methylpropanoic acid has a molecular weight of 461.62 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-butoxy-4-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophen-3-yl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 67019052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).