2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[5-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazole-3-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

C22H22N8O13S2 — CID 173490111

About 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[5-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazole-3-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[5-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazole-3-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 173490111) has the molecular formula C22H22N8O13S2 and a molecular weight of 670.59 g/mol. Its IUPAC name is 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[5-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazole-3-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[5-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazole-3-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 173490111
• Molecular Formula: C22H22N8O13S2
• Molecular Weight: 670.59 g/mol
• Exact Mass: 670.07
• IUPAC Name: 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[5-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazole-3-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• SMILES: CC(C)(ON=C(C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CNC(=O)c1cc(-c2cc(=O)c(O)cn2O)on1)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C22H22N8O13S2/c1-22(2,20(36)37)43-28-15(9-7-44-21(23)25-9)18(34)26-16-11(30(19(16)35)45(39,40)41)5-24-17(33)8-3-14(42-27-8)10-4-12(31)13(32)6-29(10)38/h3-4,6-7,11,16,32,38H,5H2,1-2H3,(H2,23,25)(H,24,33)(H,26,34)(H,36,37)(H,39,40,41)/t11-,16+/m1/s1
• InChIKey: QJQHTDMJAQECHL-BZNIZROVSA-N
• XLogP: -2.00
• TPSA: 319.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	670.59
LogP ≤ 5	-2.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[5-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazole-3-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The IUPAC name of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[5-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazole-3-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 173490111) is 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[5-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazole-3-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-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-[[(2R,3S)-2-[[[5-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazole-3-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The canonical SMILES for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[5-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazole-3-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is CC(C)(ON=C(C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CNC(=O)c1cc(-c2cc(=O)c(O)cn2O)on1)c1csc(N)n1)C(=O)O.

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

The InChIKey is QJQHTDMJAQECHL-BZNIZROVSA-N. The full InChI is InChI=1S/C22H22N8O13S2/c1-22(2,20(36)37)43-28-15(9-7-44-21(23)25-9)18(34)26-16-11(30(19(16)35)45(39,40)41)5-24-17(33)8-3-14(42-27-8)10-4-12(31)13(32)6-29(10)38/h3-4,6-7,11,16,32,38H,5H2,1-2H3,(H2,23,25)(H,24,33)(H,26,34)(H,36,37)(H,39,40,41)/t11-,16+/m1/s1.

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

2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[5-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazole-3-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 670.59 g/mol, XLogP of -2.00, 11 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[5-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazole-3-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 173490111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).