2-[[2-[[(3S)-1-[[4-(2-amino-2-oxoethyl)-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

C22H23N11O12S2 — CID 136653027

About 2-[[2-[[(3S)-1-[[4-(2-amino-2-oxoethyl)-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

2-[[2-[[(3S)-1-[[4-(2-amino-2-oxoethyl)-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 136653027) has the molecular formula C22H23N11O12S2 and a molecular weight of 697.62 g/mol. Its IUPAC name is 2-[[2-[[(3S)-1-[[4-(2-amino-2-oxoethyl)-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[(3S)-1-[[4-(2-amino-2-oxoethyl)-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 136653027
• Molecular Formula: C22H23N11O12S2
• Molecular Weight: 697.62 g/mol
• Exact Mass: 697.10
• IUPAC Name: 2-[[2-[[(3S)-1-[[4-(2-amino-2-oxoethyl)-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-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)N[C@H]1CN(C(=O)NS(=O)(=O)n2nc(-c3cc(=O)c(O)c[nH]3)n(CC(N)=O)c2=O)C1=O)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C22H23N11O12S2/c1-22(2,18(39)40)45-29-14(10-7-46-19(24)27-10)16(37)26-9-5-32(17(9)38)20(41)30-47(43,44)33-21(42)31(6-13(23)36)15(28-33)8-3-11(34)12(35)4-25-8/h3-4,7,9,35H,5-6H2,1-2H3,(H2,23,36)(H2,24,27)(H,25,34)(H,26,37)(H,30,41)(H,39,40)/t9-/m0/s1
• InChIKey: FLLJVSODGOOANJ-VIFPVBQESA-N
• XLogP: -3.96
• TPSA: 346.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	697.62
LogP ≤ 5	-3.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

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-[[2-[[(3S)-1-[[4-(2-amino-2-oxoethyl)-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The IUPAC name of 2-[[2-[[(3S)-1-[[4-(2-amino-2-oxoethyl)-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 136653027) is 2-[[2-[[(3S)-1-[[4-(2-amino-2-oxoethyl)-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-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-[[(3S)-1-[[4-(2-amino-2-oxoethyl)-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The canonical SMILES for 2-[[2-[[(3S)-1-[[4-(2-amino-2-oxoethyl)-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-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)N[C@H]1CN(C(=O)NS(=O)(=O)n2nc(-c3cc(=O)c(O)c[nH]3)n(CC(N)=O)c2=O)C1=O)c1csc(N)n1)C(=O)O.

What is the InChIKey of 2-[[2-[[(3S)-1-[[4-(2-amino-2-oxoethyl)-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The InChIKey is FLLJVSODGOOANJ-VIFPVBQESA-N. The full InChI is InChI=1S/C22H23N11O12S2/c1-22(2,18(39)40)45-29-14(10-7-46-19(24)27-10)16(37)26-9-5-32(17(9)38)20(41)30-47(43,44)33-21(42)31(6-13(23)36)15(28-33)8-3-11(34)12(35)4-25-8/h3-4,7,9,35H,5-6H2,1-2H3,(H2,23,36)(H2,24,27)(H,25,34)(H,26,37)(H,30,41)(H,39,40)/t9-/m0/s1.

What are the key properties of 2-[[2-[[(3S)-1-[[4-(2-amino-2-oxoethyl)-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

2-[[2-[[(3S)-1-[[4-(2-amino-2-oxoethyl)-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 697.62 g/mol, XLogP of -3.96, 11 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(3S)-1-[[4-(2-amino-2-oxoethyl)-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 136653027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).