About 2-O-tert-butyl 3-O-[(4-methoxyphenyl)methyl] (6S)-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
2-O-tert-butyl 3-O-[(4-methoxyphenyl)methyl] (6S)-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate (PubChem CID 54052418) has the molecular formula C21H26N2O7S
and a molecular weight of 450.51 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-[(4-methoxyphenyl)methyl] (6S)-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate.
Molecular Properties
| Compound Name | 2-O-tert-butyl 3-O-[(4-methoxyphenyl)methyl] (6S)-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate |
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| PubChem CID | 54052418 |
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| Molecular Formula | C21H26N2O7S |
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| Molecular Weight | 450.51 g/mol |
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| Exact Mass | 450.15 |
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| IUPAC Name | 2-O-tert-butyl 3-O-[(4-methoxyphenyl)methyl] (6S)-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate |
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| SMILES | COc1ccc(COC(=O)C2=C(C(=O)OC(C)(C)C)N3C(=O)C(N)(OC)[C@@H]3SC2)cc1 |
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| InChI | InChI=1S/C21H26N2O7S/c1-20(2,3)30-17(25)15-14(11-31-19-21(22,28-5)18(26)23(15)19)16(24)29-10-12-6-8-13(27-4)9-7-12/h6-9,19H,10-11,22H2,1-5H3/t19-,21?/m0/s1 |
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| InChIKey | LTVVTHZVADEUFF-ZQRQZVKFSA-N |
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| XLogP | 1.55 |
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| TPSA | 117.39 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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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 | 450.51 |
| LogP ≤ 5 | 1.55 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Analyze 2-O-tert-butyl 3-O-[(4-methoxyphenyl)methyl] (6S)-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-O-tert-butyl 3-O-[(4-methoxyphenyl)methyl] (6S)-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-[(4-methoxyphenyl)methyl] (6S)-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate (CID 54052418) is 2-O-tert-butyl 3-O-[(4-methoxyphenyl)methyl] (6S)-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-[(4-methoxyphenyl)methyl] (6S)-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-[(4-methoxyphenyl)methyl] (6S)-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate is COc1ccc(COC(=O)C2=C(C(=O)OC(C)(C)C)N3C(=O)C(N)(OC)[C@@H]3SC2)cc1.
What is the InChIKey of 2-O-tert-butyl 3-O-[(4-methoxyphenyl)methyl] (6S)-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate?
The InChIKey is LTVVTHZVADEUFF-ZQRQZVKFSA-N. The full InChI is InChI=1S/C21H26N2O7S/c1-20(2,3)30-17(25)15-14(11-31-19-21(22,28-5)18(26)23(15)19)16(24)29-10-12-6-8-13(27-4)9-7-12/h6-9,19H,10-11,22H2,1-5H3/t19-,21?/m0/s1.
What are the key properties of 2-O-tert-butyl 3-O-[(4-methoxyphenyl)methyl] (6S)-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate?
2-O-tert-butyl 3-O-[(4-methoxyphenyl)methyl] (6S)-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate has a molecular weight of 450.51 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-[(4-methoxyphenyl)methyl] (6S)-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate is sourced from PubChem (CID 54052418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).