About 2-(benzylsulfonylamino)-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid
2-(benzylsulfonylamino)-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid (PubChem CID 18176714) has the molecular formula C27H28N4O7S
and a molecular weight of 552.61 g/mol. Its IUPAC name is 2-(benzylsulfonylamino)-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid.
Molecular Properties
| Compound Name | 2-(benzylsulfonylamino)-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid |
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| PubChem CID | 18176714 |
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| Molecular Formula | C27H28N4O7S |
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| Molecular Weight | 552.61 g/mol |
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| Exact Mass | 552.17 |
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| IUPAC Name | 2-(benzylsulfonylamino)-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid |
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| SMILES | [H]/N=C(\N)c1ccc(N2CC(COc3ccc(CC(NS(=O)(=O)Cc4ccccc4)C(=O)O)cc3)OC2=O)cc1 |
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| InChI | InChI=1S/C27H28N4O7S/c28-25(29)20-8-10-21(11-9-20)31-15-23(38-27(31)34)16-37-22-12-6-18(7-13-22)14-24(26(32)33)30-39(35,36)17-19-4-2-1-3-5-19/h1-13,23-24,30H,14-17H2,(H3,28,29)(H,32,33) |
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| InChIKey | IVHVXLUPOXOSMU-UHFFFAOYSA-N |
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| XLogP | 2.49 |
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| TPSA | 172.11 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 552.61 |
| LogP ≤ 5 | 2.49 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(benzylsulfonylamino)-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 2-(benzylsulfonylamino)-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid (CID 18176714) is 2-(benzylsulfonylamino)-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-(benzylsulfonylamino)-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 2-(benzylsulfonylamino)-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid is [H]/N=C(\N)c1ccc(N2CC(COc3ccc(CC(NS(=O)(=O)Cc4ccccc4)C(=O)O)cc3)OC2=O)cc1.
What is the InChIKey of 2-(benzylsulfonylamino)-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid?
The InChIKey is IVHVXLUPOXOSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O7S/c28-25(29)20-8-10-21(11-9-20)31-15-23(38-27(31)34)16-37-22-12-6-18(7-13-22)14-24(26(32)33)30-39(35,36)17-19-4-2-1-3-5-19/h1-13,23-24,30H,14-17H2,(H3,28,29)(H,32,33).
What are the key properties of 2-(benzylsulfonylamino)-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid?
2-(benzylsulfonylamino)-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid has a molecular weight of 552.61 g/mol, XLogP of 2.49, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfonylamino)-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 18176714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).