Mdl 19592
(6R,7R)-7-[[2-amino-2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Also Known As: Mdl 19592|Mdl-19,592|Rmi 19592|KST-1A6910|KST-1A6911|(6r,7r)-7-{[amino(1,3-benzodioxol-5-yl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|(6R,7R)-7-[[2-amino-2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|(6R,7R)-7-{[2-Amino-2-(2H-1,3-benzodioxol-5-yl)-1-hydroxyethylidene]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((amino-1,3-benzodioxol-5-ylacetyl)amino)-3-methyl-8-oxo-, (6R-(6alpha,7beta))-|7-{[2-Amino-2-(2H-1,3-benzodioxol-5-yl)-1-hydroxyethylidene]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
| Molecular Formula | C17H17N3O6S |
|---|---|
| Molecular Weight | 391.0838 g/mol |
| LogP | 0.5 |
| Topological Polar Surface Area | 156.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 4 |
| Exact Mass | 391.0838 |
| Monoisotopic Mass | 391.0838 |
| Heavy Atoms | 27 |
| Complexity | 713.0 |
Chemical Identifiers
| CAS Number | 6338-63-2 |
|---|---|
| SMILES | CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)C(C3=CC4=C(C=C3)OCO4)N)SC1)C(=O)O |
| InChIKey | APIJQNGYGVYKQR-ZLXOECBPSA-N |
Product Overview
Mdl 19592 (CAS 6338-63-2), with molecular formula C17H17N3O6S and molecular weight 391.0838 g/mol. IUPAC: (6R,7R)-7-[[2-amino-2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.