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

C17H22N8O8S2 — CID 172940085

About 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2-[2-(3-methyl-1,2,4-triazol-1-yl)ethyl]-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-[[(3S)-2-[2-(3-methyl-1,2,4-triazol-1-yl)ethyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 172940085) has the molecular formula C17H22N8O8S2 and a molecular weight of 530.55 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2-[2-(3-methyl-1,2,4-triazol-1-yl)ethyl]-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-[[(3S)-2-[2-(3-methyl-1,2,4-triazol-1-yl)ethyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 172940085
• Molecular Formula: C17H22N8O8S2
• Molecular Weight: 530.55 g/mol
• Exact Mass: 530.10
• IUPAC Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2-[2-(3-methyl-1,2,4-triazol-1-yl)ethyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• SMILES: Cc1ncn(CCC2[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)C(=O)N2S(=O)(=O)O)n1
• InChI: InChI=1S/C17H22N8O8S2/c1-8-19-7-24(22-8)5-4-10-12(14(27)25(10)35(30,31)32)21-13(26)11(9-6-34-16(18)20-9)23-33-17(2,3)15(28)29/h6-7,10,12H,4-5H2,1-3H3,(H2,18,20)(H,21,26)(H,28,29)(H,30,31,32)/b23-11-/t10?,12-/m0/s1
• InChIKey: UZXVFPKJPVSONZ-HEYLBHBZSA-N
• XLogP: -1.20
• TPSA: 232.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.55
LogP ≤ 5	-1.20
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-[[(3S)-2-[2-(3-methyl-1,2,4-triazol-1-yl)ethyl]-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-[[(3S)-2-[2-(3-methyl-1,2,4-triazol-1-yl)ethyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 172940085) is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2-[2-(3-methyl-1,2,4-triazol-1-yl)ethyl]-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-[[(3S)-2-[2-(3-methyl-1,2,4-triazol-1-yl)ethyl]-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-[[(3S)-2-[2-(3-methyl-1,2,4-triazol-1-yl)ethyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is Cc1ncn(CCC2[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)C(=O)N2S(=O)(=O)O)n1.

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

The InChIKey is UZXVFPKJPVSONZ-HEYLBHBZSA-N. The full InChI is InChI=1S/C17H22N8O8S2/c1-8-19-7-24(22-8)5-4-10-12(14(27)25(10)35(30,31)32)21-13(26)11(9-6-34-16(18)20-9)23-33-17(2,3)15(28)29/h6-7,10,12H,4-5H2,1-3H3,(H2,18,20)(H,21,26)(H,28,29)(H,30,31,32)/b23-11-/t10?,12-/m0/s1.

What are the key properties of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2-[2-(3-methyl-1,2,4-triazol-1-yl)ethyl]-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-[[(3S)-2-[2-(3-methyl-1,2,4-triazol-1-yl)ethyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 530.55 g/mol, XLogP of -1.20, 10 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-[[(3S)-2-[2-(3-methyl-1,2,4-triazol-1-yl)ethyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 172940085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).