2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxycarbonylamino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

C20H23N7O10S — CID 123570389

About 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxycarbonylamino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxycarbonylamino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 123570389) has the molecular formula C20H23N7O10S and a molecular weight of 553.51 g/mol. Its IUPAC name is 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxycarbonylamino]methyl]-4-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-[[2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxycarbonylamino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 123570389
• Molecular Formula: C20H23N7O10S
• Molecular Weight: 553.51 g/mol
• Exact Mass: 553.12
• IUPAC Name: 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxycarbonylamino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• SMILES: CC(C)(ON=C(C(=O)NC1C(=O)NC1CNC(=O)OCc1cc(=O)c(O)cn1O)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C20H23N7O10S/c1-20(2,17(32)33)37-26-14(10-7-38-18(21)24-10)16(31)25-13-9(23-15(13)30)4-22-19(34)36-6-8-3-11(28)12(29)5-27(8)35/h3,5,7,9,13,29,35H,4,6H2,1-2H3,(H2,21,24)(H,22,34)(H,23,30)(H,25,31)(H,32,33)
• InChIKey: YBEKJBHTHNAELL-UHFFFAOYSA-N
• XLogP: -1.68
• TPSA: 256.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	553.51
LogP ≤ 5	-1.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', '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-[[2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxycarbonylamino]methyl]-4-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-[[2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxycarbonylamino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 123570389) is 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxycarbonylamino]methyl]-4-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-[[2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxycarbonylamino]methyl]-4-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-[[2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxycarbonylamino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is CC(C)(ON=C(C(=O)NC1C(=O)NC1CNC(=O)OCc1cc(=O)c(O)cn1O)c1csc(N)n1)C(=O)O.

What is the InChIKey of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxycarbonylamino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The InChIKey is YBEKJBHTHNAELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O10S/c1-20(2,17(32)33)37-26-14(10-7-38-18(21)24-10)16(31)25-13-9(23-15(13)30)4-22-19(34)36-6-8-3-11(28)12(29)5-27(8)35/h3,5,7,9,13,29,35H,4,6H2,1-2H3,(H2,21,24)(H,22,34)(H,23,30)(H,25,31)(H,32,33).

What are the key properties of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxycarbonylamino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxycarbonylamino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 553.51 g/mol, XLogP of -1.68, 10 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxycarbonylamino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 123570389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).