About [2-[(2-methylpropan-2-yl)oxycarbonyl-propylsulfonylamino]-4-[[(2S)-oxiran-2-yl]methoxy]phenyl] 2-phenylacetate
[2-[(2-methylpropan-2-yl)oxycarbonyl-propylsulfonylamino]-4-[[(2S)-oxiran-2-yl]methoxy]phenyl] 2-phenylacetate (PubChem CID 87796325) has the molecular formula C25H31NO8S
and a molecular weight of 505.59 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxycarbonyl-propylsulfonylamino]-4-[[(2S)-oxiran-2-yl]methoxy]phenyl] 2-phenylacetate.
Molecular Properties
| Compound Name | [2-[(2-methylpropan-2-yl)oxycarbonyl-propylsulfonylamino]-4-[[(2S)-oxiran-2-yl]methoxy]phenyl] 2-phenylacetate |
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| PubChem CID | 87796325 |
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| Molecular Formula | C25H31NO8S |
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| Molecular Weight | 505.59 g/mol |
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| Exact Mass | 505.18 |
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| IUPAC Name | [2-[(2-methylpropan-2-yl)oxycarbonyl-propylsulfonylamino]-4-[[(2S)-oxiran-2-yl]methoxy]phenyl] 2-phenylacetate |
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| SMILES | CCCS(=O)(=O)N(C(=O)OC(C)(C)C)c1cc(OC[C@@H]2CO2)ccc1OC(=O)Cc1ccccc1 |
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| InChI | InChI=1S/C25H31NO8S/c1-5-13-35(29,30)26(24(28)34-25(2,3)4)21-15-19(31-16-20-17-32-20)11-12-22(21)33-23(27)14-18-9-7-6-8-10-18/h6-12,15,20H,5,13-14,16-17H2,1-4H3/t20-/m1/s1 |
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| InChIKey | WGIOKMARYMFYIV-HXUWFJFHSA-N |
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| XLogP | 4.09 |
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| TPSA | 111.74 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 505.59 |
| LogP ≤ 5 | 4.09 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonyl-propylsulfonylamino]-4-[[(2S)-oxiran-2-yl]methoxy]phenyl] 2-phenylacetate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonyl-propylsulfonylamino]-4-[[(2S)-oxiran-2-yl]methoxy]phenyl] 2-phenylacetate (CID 87796325) is [2-[(2-methylpropan-2-yl)oxycarbonyl-propylsulfonylamino]-4-[[(2S)-oxiran-2-yl]methoxy]phenyl] 2-phenylacetate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxycarbonyl-propylsulfonylamino]-4-[[(2S)-oxiran-2-yl]methoxy]phenyl] 2-phenylacetate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxycarbonyl-propylsulfonylamino]-4-[[(2S)-oxiran-2-yl]methoxy]phenyl] 2-phenylacetate is CCCS(=O)(=O)N(C(=O)OC(C)(C)C)c1cc(OC[C@@H]2CO2)ccc1OC(=O)Cc1ccccc1.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxycarbonyl-propylsulfonylamino]-4-[[(2S)-oxiran-2-yl]methoxy]phenyl] 2-phenylacetate?
The InChIKey is WGIOKMARYMFYIV-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H31NO8S/c1-5-13-35(29,30)26(24(28)34-25(2,3)4)21-15-19(31-16-20-17-32-20)11-12-22(21)33-23(27)14-18-9-7-6-8-10-18/h6-12,15,20H,5,13-14,16-17H2,1-4H3/t20-/m1/s1.
What are the key properties of [2-[(2-methylpropan-2-yl)oxycarbonyl-propylsulfonylamino]-4-[[(2S)-oxiran-2-yl]methoxy]phenyl] 2-phenylacetate?
[2-[(2-methylpropan-2-yl)oxycarbonyl-propylsulfonylamino]-4-[[(2S)-oxiran-2-yl]methoxy]phenyl] 2-phenylacetate has a molecular weight of 505.59 g/mol, XLogP of 4.09, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxycarbonyl-propylsulfonylamino]-4-[[(2S)-oxiran-2-yl]methoxy]phenyl] 2-phenylacetate is sourced from PubChem (CID 87796325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).