About (6R)-6-[[(2E)-2-hydroxyimino-2-phenylacetyl]amino]-7-oxo-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
(6R)-6-[[(2E)-2-hydroxyimino-2-phenylacetyl]amino]-7-oxo-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 88806427) has the molecular formula C14H13N3O5S
and a molecular weight of 335.34 g/mol. Its IUPAC name is (6R)-6-[[(2E)-2-hydroxyimino-2-phenylacetyl]amino]-7-oxo-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
Molecular Properties
| Compound Name | (6R)-6-[[(2E)-2-hydroxyimino-2-phenylacetyl]amino]-7-oxo-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
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| PubChem CID | 88806427 |
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| Molecular Formula | C14H13N3O5S |
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| Molecular Weight | 335.34 g/mol |
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| Exact Mass | 335.06 |
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| IUPAC Name | (6R)-6-[[(2E)-2-hydroxyimino-2-phenylacetyl]amino]-7-oxo-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
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| SMILES | O=C(N[C@H]1C(=O)N2C(C(=O)O)SCC12)/C(=N/O)c1ccccc1 |
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| InChI | InChI=1S/C14H13N3O5S/c18-11(9(16-22)7-4-2-1-3-5-7)15-10-8-6-23-13(14(20)21)17(8)12(10)19/h1-5,8,10,13,22H,6H2,(H,15,18)(H,20,21)/b16-9+/t8?,10-,13?/m1/s1 |
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| InChIKey | QXKQZMJJOMLAGC-YBHHTMDZSA-N |
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| XLogP | -0.28 |
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| TPSA | 119.30 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 23 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 335.34 |
| LogP ≤ 5 | -0.28 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (6R)-6-[[(2E)-2-hydroxyimino-2-phenylacetyl]amino]-7-oxo-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (6R)-6-[[(2E)-2-hydroxyimino-2-phenylacetyl]amino]-7-oxo-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 88806427) is (6R)-6-[[(2E)-2-hydroxyimino-2-phenylacetyl]amino]-7-oxo-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (6R)-6-[[(2E)-2-hydroxyimino-2-phenylacetyl]amino]-7-oxo-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (6R)-6-[[(2E)-2-hydroxyimino-2-phenylacetyl]amino]-7-oxo-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is O=C(N[C@H]1C(=O)N2C(C(=O)O)SCC12)/C(=N/O)c1ccccc1.
What is the InChIKey of (6R)-6-[[(2E)-2-hydroxyimino-2-phenylacetyl]amino]-7-oxo-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is QXKQZMJJOMLAGC-YBHHTMDZSA-N. The full InChI is InChI=1S/C14H13N3O5S/c18-11(9(16-22)7-4-2-1-3-5-7)15-10-8-6-23-13(14(20)21)17(8)12(10)19/h1-5,8,10,13,22H,6H2,(H,15,18)(H,20,21)/b16-9+/t8?,10-,13?/m1/s1.
What are the key properties of (6R)-6-[[(2E)-2-hydroxyimino-2-phenylacetyl]amino]-7-oxo-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(6R)-6-[[(2E)-2-hydroxyimino-2-phenylacetyl]amino]-7-oxo-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 335.34 g/mol, XLogP of -0.28, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[[(2E)-2-hydroxyimino-2-phenylacetyl]amino]-7-oxo-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 88806427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).