prop-2-ynyl 2-[(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]peroxyacetate

C15H17N5O7S — CID 56993386

About prop-2-ynyl 2-[(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]peroxyacetate

prop-2-ynyl 2-[(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]peroxyacetate (PubChem CID 56993386) has the molecular formula C15H17N5O7S and a molecular weight of 411.40 g/mol. Its IUPAC name is prop-2-ynyl 2-[(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]peroxyacetate.

Molecular Properties

• Compound Name: prop-2-ynyl 2-[(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]peroxyacetate
• PubChem CID: 56993386
• Molecular Formula: C15H17N5O7S
• Molecular Weight: 411.40 g/mol
• Exact Mass: 411.08
• IUPAC Name: prop-2-ynyl 2-[(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]peroxyacetate
• SMILES: C#CCOC(=O)COON1C(=O)[C@@H](NC(=O)C(=NOC)c2csc(N)n2)[C@@H]1C
• InChI: InChI=1S/C15H17N5O7S/c1-4-5-25-10(21)6-26-27-20-8(2)11(14(20)23)18-13(22)12(19-24-3)9-7-28-15(16)17-9/h1,7-8,11H,5-6H2,2-3H3,(H2,16,17)(H,18,22)/t8-,11-/m0/s1
• InChIKey: DHUIIGMRRPILBJ-KWQFWETISA-N
• XLogP: -1.17
• TPSA: 154.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.40
LogP ≤ 5	-1.17
H-Bond Donors ≤ 5	2
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': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-[(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]peroxyacetate?

The IUPAC name of prop-2-ynyl 2-[(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]peroxyacetate (CID 56993386) is prop-2-ynyl 2-[(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]peroxyacetate.

What is the SMILES notation for prop-2-ynyl 2-[(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]peroxyacetate?

The canonical SMILES for prop-2-ynyl 2-[(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]peroxyacetate is C#CCOC(=O)COON1C(=O)[C@@H](NC(=O)C(=NOC)c2csc(N)n2)[C@@H]1C.

What is the InChIKey of prop-2-ynyl 2-[(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]peroxyacetate?

The InChIKey is DHUIIGMRRPILBJ-KWQFWETISA-N. The full InChI is InChI=1S/C15H17N5O7S/c1-4-5-25-10(21)6-26-27-20-8(2)11(14(20)23)18-13(22)12(19-24-3)9-7-28-15(16)17-9/h1,7-8,11H,5-6H2,2-3H3,(H2,16,17)(H,18,22)/t8-,11-/m0/s1.

What are the key properties of prop-2-ynyl 2-[(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]peroxyacetate?

prop-2-ynyl 2-[(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]peroxyacetate has a molecular weight of 411.40 g/mol, XLogP of -1.17, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-ynyl 2-[(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]peroxyacetate is sourced from PubChem (CID 56993386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).