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

C16H22N8O9S2 — CID 57056681

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

2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-(dimethylcarbamoylsulfamoylcarbamoyl)-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 57056681) has the molecular formula C16H22N8O9S2 and a molecular weight of 534.53 g/mol. Its IUPAC name is 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-(dimethylcarbamoylsulfamoylcarbamoyl)-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-(dimethylcarbamoylsulfamoylcarbamoyl)-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 57056681
• Molecular Formula: C16H22N8O9S2
• Molecular Weight: 534.53 g/mol
• Exact Mass: 534.10
• IUPAC Name: 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-(dimethylcarbamoylsulfamoylcarbamoyl)-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• SMILES: CN(C)C(=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/C16H22N8O9S2/c1-16(2,12(27)28)33-20-9(8-6-34-13(17)19-8)10(25)18-7-5-24(11(7)26)15(30)22-35(31,32)21-14(29)23(3)4/h6-7H,5H2,1-4H3,(H2,17,19)(H,18,25)(H,21,29)(H,22,30)(H,27,28)/t7-/m0/s1
• InChIKey: LXLGDSQCXDVHDX-ZETCQYMHSA-N
• XLogP: -2.14
• TPSA: 242.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.53
LogP ≤ 5	-2.14
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-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-(dimethylcarbamoylsulfamoylcarbamoyl)-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-(dimethylcarbamoylsulfamoylcarbamoyl)-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 57056681) is 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-(dimethylcarbamoylsulfamoylcarbamoyl)-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-(dimethylcarbamoylsulfamoylcarbamoyl)-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-(dimethylcarbamoylsulfamoylcarbamoyl)-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is CN(C)C(=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-(dimethylcarbamoylsulfamoylcarbamoyl)-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The InChIKey is LXLGDSQCXDVHDX-ZETCQYMHSA-N. The full InChI is InChI=1S/C16H22N8O9S2/c1-16(2,12(27)28)33-20-9(8-6-34-13(17)19-8)10(25)18-7-5-24(11(7)26)15(30)22-35(31,32)21-14(29)23(3)4/h6-7H,5H2,1-4H3,(H2,17,19)(H,18,25)(H,21,29)(H,22,30)(H,27,28)/t7-/m0/s1.

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

2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-(dimethylcarbamoylsulfamoylcarbamoyl)-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 534.53 g/mol, XLogP of -2.14, 8 rotatable bonds, 5 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-(dimethylcarbamoylsulfamoylcarbamoyl)-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 57056681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).