About methyl (2S)-2-[benzyl-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]amino]-3-methylbutanoate
methyl (2S)-2-[benzyl-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]amino]-3-methylbutanoate (PubChem CID 42628461) has the molecular formula C23H36N2O8S
and a molecular weight of 500.61 g/mol. Its IUPAC name is methyl (2S)-2-[benzyl-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]amino]-3-methylbutanoate.
Molecular Properties
| Compound Name | methyl (2S)-2-[benzyl-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]amino]-3-methylbutanoate |
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| PubChem CID | 42628461 |
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| Molecular Formula | C23H36N2O8S |
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| Molecular Weight | 500.61 g/mol |
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| Exact Mass | 500.22 |
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| IUPAC Name | methyl (2S)-2-[benzyl-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]amino]-3-methylbutanoate |
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| SMILES | CCOC(=O)[C@@H](C)N(C(=O)OC(C)(C)C)S(=O)(=O)N(Cc1ccccc1)[C@H](C(=O)OC)C(C)C |
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| InChI | InChI=1S/C23H36N2O8S/c1-9-32-20(26)17(4)25(22(28)33-23(5,6)7)34(29,30)24(15-18-13-11-10-12-14-18)19(16(2)3)21(27)31-8/h10-14,16-17,19H,9,15H2,1-8H3/t17-,19+/m1/s1 |
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| InChIKey | SVSCFQHRGARECX-MJGOQNOKSA-N |
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| XLogP | 3.12 |
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| TPSA | 119.52 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 | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 500.61 |
| LogP ≤ 5 | 3.12 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl (2S)-2-[benzyl-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[benzyl-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]amino]-3-methylbutanoate (CID 42628461) is methyl (2S)-2-[benzyl-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[benzyl-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[benzyl-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]amino]-3-methylbutanoate is CCOC(=O)[C@@H](C)N(C(=O)OC(C)(C)C)S(=O)(=O)N(Cc1ccccc1)[C@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-2-[benzyl-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]amino]-3-methylbutanoate?
The InChIKey is SVSCFQHRGARECX-MJGOQNOKSA-N. The full InChI is InChI=1S/C23H36N2O8S/c1-9-32-20(26)17(4)25(22(28)33-23(5,6)7)34(29,30)24(15-18-13-11-10-12-14-18)19(16(2)3)21(27)31-8/h10-14,16-17,19H,9,15H2,1-8H3/t17-,19+/m1/s1.
What are the key properties of methyl (2S)-2-[benzyl-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[benzyl-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]amino]-3-methylbutanoate has a molecular weight of 500.61 g/mol, XLogP of 3.12, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[benzyl-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 42628461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).