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

C17H23N9O8S2 — CID 123701798

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

2-[[2-[[2-[[1-(2-aminoethyl)triazol-4-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 123701798) has the molecular formula C17H23N9O8S2 and a molecular weight of 545.56 g/mol. Its IUPAC name is 2-[[2-[[2-[[1-(2-aminoethyl)triazol-4-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[1-(2-aminoethyl)triazol-4-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 123701798
• Molecular Formula: C17H23N9O8S2
• Molecular Weight: 545.56 g/mol
• Exact Mass: 545.11
• IUPAC Name: 2-[[2-[[2-[[1-(2-aminoethyl)triazol-4-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• SMILES: CC(C)(ON=C(C(=O)NC1C(=O)N(S(=O)(=O)O)C1Cc1cn(CCN)nn1)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C17H23N9O8S2/c1-17(2,15(29)30)34-23-11(9-7-35-16(19)20-9)13(27)21-12-10(26(14(12)28)36(31,32)33)5-8-6-25(4-3-18)24-22-8/h6-7,10,12H,3-5,18H2,1-2H3,(H2,19,20)(H,21,27)(H,29,30)(H,31,32,33)
• InChIKey: ZKEYOMLLMKDOEI-UHFFFAOYSA-N
• XLogP: -2.40
• TPSA: 258.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.56
LogP ≤ 5	-2.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of 2-[[2-[[2-[[1-(2-aminoethyl)triazol-4-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 123701798) is 2-[[2-[[2-[[1-(2-aminoethyl)triazol-4-yl]methyl]-4-oxo-1-sulfoazetidin-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-[[2-[[1-(2-aminoethyl)triazol-4-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The canonical SMILES for 2-[[2-[[2-[[1-(2-aminoethyl)triazol-4-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is CC(C)(ON=C(C(=O)NC1C(=O)N(S(=O)(=O)O)C1Cc1cn(CCN)nn1)c1csc(N)n1)C(=O)O.

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

The InChIKey is ZKEYOMLLMKDOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N9O8S2/c1-17(2,15(29)30)34-23-11(9-7-35-16(19)20-9)13(27)21-12-10(26(14(12)28)36(31,32)33)5-8-6-25(4-3-18)24-22-8/h6-7,10,12H,3-5,18H2,1-2H3,(H2,19,20)(H,21,27)(H,29,30)(H,31,32,33).

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

2-[[2-[[2-[[1-(2-aminoethyl)triazol-4-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 545.56 g/mol, XLogP of -2.40, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[1-(2-aminoethyl)triazol-4-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 123701798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).