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

C13H17N5O8S2 — CID 87674370

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

2-[[2-(2-amino-2-methyl-4-oxo-1-sulfoazetidin-3-yl)-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 87674370) has the molecular formula C13H17N5O8S2 and a molecular weight of 435.44 g/mol. Its IUPAC name is 2-[[2-(2-amino-2-methyl-4-oxo-1-sulfoazetidin-3-yl)-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-(2-amino-2-methyl-4-oxo-1-sulfoazetidin-3-yl)-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 87674370
• Molecular Formula: C13H17N5O8S2
• Molecular Weight: 435.44 g/mol
• Exact Mass: 435.05
• IUPAC Name: 2-[[2-(2-amino-2-methyl-4-oxo-1-sulfoazetidin-3-yl)-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• SMILES: CC(C)(ON=C(C(=O)C1C(=O)N(S(=O)(=O)O)C1(C)N)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C13H17N5O8S2/c1-12(2,10(21)22)26-17-7(5-4-27-11(14)16-5)8(19)6-9(20)18(13(6,3)15)28(23,24)25/h4,6H,15H2,1-3H3,(H2,14,16)(H,21,22)(H,23,24,25)
• InChIKey: OBHMBGLQHFCMAK-UHFFFAOYSA-N
• XLogP: -1.19
• TPSA: 215.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.44
LogP ≤ 5	-1.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-amino-2-methyl-4-oxo-1-sulfoazetidin-3-yl)-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The IUPAC name of 2-[[2-(2-amino-2-methyl-4-oxo-1-sulfoazetidin-3-yl)-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 87674370) is 2-[[2-(2-amino-2-methyl-4-oxo-1-sulfoazetidin-3-yl)-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

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

The canonical SMILES for 2-[[2-(2-amino-2-methyl-4-oxo-1-sulfoazetidin-3-yl)-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is CC(C)(ON=C(C(=O)C1C(=O)N(S(=O)(=O)O)C1(C)N)c1csc(N)n1)C(=O)O.

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

The InChIKey is OBHMBGLQHFCMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O8S2/c1-12(2,10(21)22)26-17-7(5-4-27-11(14)16-5)8(19)6-9(20)18(13(6,3)15)28(23,24)25/h4,6H,15H2,1-3H3,(H2,14,16)(H,21,22)(H,23,24,25).

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

2-[[2-(2-amino-2-methyl-4-oxo-1-sulfoazetidin-3-yl)-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 435.44 g/mol, XLogP of -1.19, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2-amino-2-methyl-4-oxo-1-sulfoazetidin-3-yl)-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 87674370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).