About (6S)-4-acetamido-3-[bis(2-methylsulfonylethyl)carbamoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
(6S)-4-acetamido-3-[bis(2-methylsulfonylethyl)carbamoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57130756) has the molecular formula C16H23N3O9S3
and a molecular weight of 497.57 g/mol. Its IUPAC name is (6S)-4-acetamido-3-[bis(2-methylsulfonylethyl)carbamoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
Molecular Properties
| Compound Name | (6S)-4-acetamido-3-[bis(2-methylsulfonylethyl)carbamoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
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| PubChem CID | 57130756 |
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| Molecular Formula | C16H23N3O9S3 |
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| Molecular Weight | 497.57 g/mol |
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| Exact Mass | 497.06 |
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| IUPAC Name | (6S)-4-acetamido-3-[bis(2-methylsulfonylethyl)carbamoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
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| SMILES | CC(=O)NC1S[C@H]2CC(=O)N2C(C(=O)O)=C1C(=O)N(CCS(C)(=O)=O)CCS(C)(=O)=O |
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| InChI | InChI=1S/C16H23N3O9S3/c1-9(20)17-14-12(13(16(23)24)19-10(21)8-11(19)29-14)15(22)18(4-6-30(2,25)26)5-7-31(3,27)28/h11,14H,4-8H2,1-3H3,(H,17,20)(H,23,24)/t11-,14?/m0/s1 |
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| InChIKey | HDEDWRAFKLDKAS-ZSOXZCCMSA-N |
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| XLogP | -1.99 |
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| TPSA | 175.30 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 31 |
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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 | 497.57 |
| LogP ≤ 5 | -1.99 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of (6S)-4-acetamido-3-[bis(2-methylsulfonylethyl)carbamoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-4-acetamido-3-[bis(2-methylsulfonylethyl)carbamoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57130756) is (6S)-4-acetamido-3-[bis(2-methylsulfonylethyl)carbamoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-4-acetamido-3-[bis(2-methylsulfonylethyl)carbamoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-4-acetamido-3-[bis(2-methylsulfonylethyl)carbamoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)NC1S[C@H]2CC(=O)N2C(C(=O)O)=C1C(=O)N(CCS(C)(=O)=O)CCS(C)(=O)=O.
What is the InChIKey of (6S)-4-acetamido-3-[bis(2-methylsulfonylethyl)carbamoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is HDEDWRAFKLDKAS-ZSOXZCCMSA-N. The full InChI is InChI=1S/C16H23N3O9S3/c1-9(20)17-14-12(13(16(23)24)19-10(21)8-11(19)29-14)15(22)18(4-6-30(2,25)26)5-7-31(3,27)28/h11,14H,4-8H2,1-3H3,(H,17,20)(H,23,24)/t11-,14?/m0/s1.
What are the key properties of (6S)-4-acetamido-3-[bis(2-methylsulfonylethyl)carbamoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-4-acetamido-3-[bis(2-methylsulfonylethyl)carbamoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 497.57 g/mol, XLogP of -1.99, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-acetamido-3-[bis(2-methylsulfonylethyl)carbamoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57130756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).