2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

C16H20N8O8S2 — CID 139321957

About 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 139321957) has the molecular formula C16H20N8O8S2 and a molecular weight of 516.52 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 139321957
• Molecular Formula: C16H20N8O8S2
• Molecular Weight: 516.52 g/mol
• Exact Mass: 516.08
• IUPAC Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• SMILES: Cc1ncnn1CC1C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
• InChI: InChI=1S/C16H20N8O8S2/c1-7-18-6-19-23(7)4-9-11(13(26)24(9)34(29,30)31)21-12(25)10(8-5-33-15(17)20-8)22-32-16(2,3)14(27)28/h5-6,9,11H,4H2,1-3H3,(H2,17,20)(H,21,25)(H,27,28)(H,29,30,31)/b22-10-
• InChIKey: PPKWMVDLPKKTKP-YVNNLAQVSA-N
• XLogP: -1.59
• TPSA: 232.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.52
LogP ≤ 5	-1.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 139321957) is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The canonical SMILES for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is Cc1ncnn1CC1C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O.

What is the InChIKey of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The InChIKey is PPKWMVDLPKKTKP-YVNNLAQVSA-N. The full InChI is InChI=1S/C16H20N8O8S2/c1-7-18-6-19-23(7)4-9-11(13(26)24(9)34(29,30)31)21-12(25)10(8-5-33-15(17)20-8)22-32-16(2,3)14(27)28/h5-6,9,11H,4H2,1-3H3,(H2,17,20)(H,21,25)(H,27,28)(H,29,30,31)/b22-10-.

What are the key properties of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 516.52 g/mol, XLogP of -1.59, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 139321957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).