About (6R,7R)-3-(acetyloxymethyl)-7-[(2-ethylsulfonylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
(6R,7R)-3-(acetyloxymethyl)-7-[(2-ethylsulfonylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22788122) has the molecular formula C14H18N2O8S2
and a molecular weight of 406.44 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[(2-ethylsulfonylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
Molecular Properties
| Compound Name | (6R,7R)-3-(acetyloxymethyl)-7-[(2-ethylsulfonylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
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| PubChem CID | 22788122 |
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| Molecular Formula | C14H18N2O8S2 |
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| Molecular Weight | 406.44 g/mol |
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| Exact Mass | 406.05 |
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| IUPAC Name | (6R,7R)-3-(acetyloxymethyl)-7-[(2-ethylsulfonylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
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| SMILES | CCS(=O)(=O)CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12 |
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| InChI | InChI=1S/C14H18N2O8S2/c1-3-26(22,23)6-9(18)15-10-12(19)16-11(14(20)21)8(4-24-7(2)17)5-25-13(10)16/h10,13H,3-6H2,1-2H3,(H,15,18)(H,20,21)/t10-,13-/m1/s1 |
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| InChIKey | XMKZHERORJJWNS-ZWNOBZJWSA-N |
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| XLogP | -1.28 |
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| TPSA | 147.15 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 26 |
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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 | 406.44 |
| LogP ≤ 5 | -1.28 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[(2-ethylsulfonylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[(2-ethylsulfonylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22788122) is (6R,7R)-3-(acetyloxymethyl)-7-[(2-ethylsulfonylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-7-[(2-ethylsulfonylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-[(2-ethylsulfonylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCS(=O)(=O)CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12.
What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-[(2-ethylsulfonylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is XMKZHERORJJWNS-ZWNOBZJWSA-N. The full InChI is InChI=1S/C14H18N2O8S2/c1-3-26(22,23)6-9(18)15-10-12(19)16-11(14(20)21)8(4-24-7(2)17)5-25-13(10)16/h10,13H,3-6H2,1-2H3,(H,15,18)(H,20,21)/t10-,13-/m1/s1.
What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-[(2-ethylsulfonylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-3-(acetyloxymethyl)-7-[(2-ethylsulfonylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 406.44 g/mol, XLogP of -1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-(acetyloxymethyl)-7-[(2-ethylsulfonylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22788122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).