2-[[2-[[1-(acetylsulfamoylcarbamoyl)-2-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

C15H19N7O9S2 — CID 54552918

About 2-[[2-[[1-(acetylsulfamoylcarbamoyl)-2-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

2-[[2-[[1-(acetylsulfamoylcarbamoyl)-2-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 54552918) has the molecular formula C15H19N7O9S2 and a molecular weight of 505.49 g/mol. Its IUPAC name is 2-[[2-[[1-(acetylsulfamoylcarbamoyl)-2-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[1-(acetylsulfamoylcarbamoyl)-2-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 54552918
• Molecular Formula: C15H19N7O9S2
• Molecular Weight: 505.49 g/mol
• Exact Mass: 505.07
• IUPAC Name: 2-[[2-[[1-(acetylsulfamoylcarbamoyl)-2-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• SMILES: CC(=O)NS(=O)(=O)NC(=O)N1CC(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C1=O
• InChI: InChI=1S/C15H19N7O9S2/c1-6(23)20-33(29,30)21-14(28)22-4-7(11(22)25)17-10(24)9(8-5-32-13(16)18-8)19-31-15(2,3)12(26)27/h5,7H,4H2,1-3H3,(H2,16,18)(H,17,24)(H,20,23)(H,21,28)(H,26,27)
• InChIKey: TXLJAWPGTNLROA-UHFFFAOYSA-N
• XLogP: -2.27
• TPSA: 239.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.49
LogP ≤ 5	-2.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(acetylsulfamoylcarbamoyl)-2-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The IUPAC name of 2-[[2-[[1-(acetylsulfamoylcarbamoyl)-2-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 54552918) is 2-[[2-[[1-(acetylsulfamoylcarbamoyl)-2-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[[2-[[1-(acetylsulfamoylcarbamoyl)-2-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The canonical SMILES for 2-[[2-[[1-(acetylsulfamoylcarbamoyl)-2-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is CC(=O)NS(=O)(=O)NC(=O)N1CC(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C1=O.

What is the InChIKey of 2-[[2-[[1-(acetylsulfamoylcarbamoyl)-2-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The InChIKey is TXLJAWPGTNLROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N7O9S2/c1-6(23)20-33(29,30)21-14(28)22-4-7(11(22)25)17-10(24)9(8-5-32-13(16)18-8)19-31-15(2,3)12(26)27/h5,7H,4H2,1-3H3,(H2,16,18)(H,17,24)(H,20,23)(H,21,28)(H,26,27).

What are the key properties of 2-[[2-[[1-(acetylsulfamoylcarbamoyl)-2-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

2-[[2-[[1-(acetylsulfamoylcarbamoyl)-2-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 505.49 g/mol, XLogP of -2.27, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[1-(acetylsulfamoylcarbamoyl)-2-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 54552918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).