2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3R)-2-(cyanomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

C14H16N6O8S2 — CID 88628637

About 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3R)-2-(cyanomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3R)-2-(cyanomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 88628637) has the molecular formula C14H16N6O8S2 and a molecular weight of 460.45 g/mol. Its IUPAC name is 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3R)-2-(cyanomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3R)-2-(cyanomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 88628637
• Molecular Formula: C14H16N6O8S2
• Molecular Weight: 460.45 g/mol
• Exact Mass: 460.05
• IUPAC Name: 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3R)-2-(cyanomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• SMILES: CC(C)(O/N=C(/C(=O)N[C@H]1C(=O)N(S(=O)(=O)O)[C@H]1CC#N)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C14H16N6O8S2/c1-14(2,12(23)24)28-19-8(6-5-29-13(16)17-6)10(21)18-9-7(3-4-15)20(11(9)22)30(25,26)27/h5,7,9H,3H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24)(H,25,26,27)/b19-8+/t7-,9+/m0/s1
• InChIKey: IXQAXEOLPPJENF-XGINMKTKSA-N
• XLogP: -1.28
• TPSA: 225.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.45
LogP ≤ 5	-1.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3R)-2-(cyanomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The IUPAC name of 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3R)-2-(cyanomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 88628637) is 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3R)-2-(cyanomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3R)-2-(cyanomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The canonical SMILES for 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3R)-2-(cyanomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is CC(C)(O/N=C(/C(=O)N[C@H]1C(=O)N(S(=O)(=O)O)[C@H]1CC#N)c1csc(N)n1)C(=O)O.

What is the InChIKey of 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3R)-2-(cyanomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The InChIKey is IXQAXEOLPPJENF-XGINMKTKSA-N. The full InChI is InChI=1S/C14H16N6O8S2/c1-14(2,12(23)24)28-19-8(6-5-29-13(16)17-6)10(21)18-9-7(3-4-15)20(11(9)22)30(25,26)27/h5,7,9H,3H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24)(H,25,26,27)/b19-8+/t7-,9+/m0/s1.

What are the key properties of 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3R)-2-(cyanomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3R)-2-(cyanomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 460.45 g/mol, XLogP of -1.28, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3R)-2-(cyanomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 88628637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).