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

C15H20N8O9S2 — CID 88640143

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

2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-(methylcarbamoylsulfamoylcarbamoyl)-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 88640143) has the molecular formula C15H20N8O9S2 and a molecular weight of 520.51 g/mol. Its IUPAC name is 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-(methylcarbamoylsulfamoylcarbamoyl)-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-(methylcarbamoylsulfamoylcarbamoyl)-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 88640143
• Molecular Formula: C15H20N8O9S2
• Molecular Weight: 520.51 g/mol
• Exact Mass: 520.08
• IUPAC Name: 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-(methylcarbamoylsulfamoylcarbamoyl)-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• SMILES: CNC(=O)NS(=O)(=O)NC(=O)N1C[C@H](NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C1=O
• InChI: InChI=1S/C15H20N8O9S2/c1-15(2,11(26)27)32-20-8(7-5-33-12(16)19-7)9(24)18-6-4-23(10(6)25)14(29)22-34(30,31)21-13(28)17-3/h5-6H,4H2,1-3H3,(H2,16,19)(H,18,24)(H,22,29)(H,26,27)(H2,17,21,28)/t6-/m0/s1
• InChIKey: LJQGOKMLZPQGFM-LURJTMIESA-N
• XLogP: -2.48
• TPSA: 251.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	520.51
LogP ≤ 5	-2.48
H-Bond Donors ≤ 5	6
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-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-(methylcarbamoylsulfamoylcarbamoyl)-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The IUPAC name of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-(methylcarbamoylsulfamoylcarbamoyl)-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 88640143) is 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-(methylcarbamoylsulfamoylcarbamoyl)-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

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

The canonical SMILES for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-(methylcarbamoylsulfamoylcarbamoyl)-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is CNC(=O)NS(=O)(=O)NC(=O)N1C[C@H](NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C1=O.

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

The InChIKey is LJQGOKMLZPQGFM-LURJTMIESA-N. The full InChI is InChI=1S/C15H20N8O9S2/c1-15(2,11(26)27)32-20-8(7-5-33-12(16)19-7)9(24)18-6-4-23(10(6)25)14(29)22-34(30,31)21-13(28)17-3/h5-6H,4H2,1-3H3,(H2,16,19)(H,18,24)(H,22,29)(H,26,27)(H2,17,21,28)/t6-/m0/s1.

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

2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-(methylcarbamoylsulfamoylcarbamoyl)-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 520.51 g/mol, XLogP of -2.48, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-(methylcarbamoylsulfamoylcarbamoyl)-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 88640143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).