2-[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]-2-dimethoxyphosphorylacetic acid

C14H20N5O8PS — CID 57051383

About 2-[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]-2-dimethoxyphosphorylacetic acid

2-[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]-2-dimethoxyphosphorylacetic acid (PubChem CID 57051383) has the molecular formula C14H20N5O8PS and a molecular weight of 449.38 g/mol. Its IUPAC name is 2-[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]-2-dimethoxyphosphorylacetic acid.

Molecular Properties

• Compound Name: 2-[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]-2-dimethoxyphosphorylacetic acid
• PubChem CID: 57051383
• Molecular Formula: C14H20N5O8PS
• Molecular Weight: 449.38 g/mol
• Exact Mass: 449.08
• IUPAC Name: 2-[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]-2-dimethoxyphosphorylacetic acid
• SMILES: CON=C(C(=O)NC1C(=O)N(C(C(=O)O)P(=O)(OC)OC)C1C)c1csc(N)n1
• InChI: InChI=1S/C14H20N5O8PS/c1-6-8(11(21)19(6)12(13(22)23)28(24,26-3)27-4)17-10(20)9(18-25-2)7-5-29-14(15)16-7/h5-6,8,12H,1-4H3,(H2,15,16)(H,17,20)(H,22,23)
• InChIKey: RRTSWIKBELTLMU-UHFFFAOYSA-N
• XLogP: -0.31
• TPSA: 182.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.38
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	3
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]-2-dimethoxyphosphorylacetic acid?

The IUPAC name of 2-[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]-2-dimethoxyphosphorylacetic acid (CID 57051383) is 2-[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]-2-dimethoxyphosphorylacetic acid.

What is the SMILES notation for 2-[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]-2-dimethoxyphosphorylacetic acid?

The canonical SMILES for 2-[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]-2-dimethoxyphosphorylacetic acid is CON=C(C(=O)NC1C(=O)N(C(C(=O)O)P(=O)(OC)OC)C1C)c1csc(N)n1.

What is the InChIKey of 2-[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]-2-dimethoxyphosphorylacetic acid?

The InChIKey is RRTSWIKBELTLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N5O8PS/c1-6-8(11(21)19(6)12(13(22)23)28(24,26-3)27-4)17-10(20)9(18-25-2)7-5-29-14(15)16-7/h5-6,8,12H,1-4H3,(H2,15,16)(H,17,20)(H,22,23).

What are the key properties of 2-[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]-2-dimethoxyphosphorylacetic acid?

2-[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]-2-dimethoxyphosphorylacetic acid has a molecular weight of 449.38 g/mol, XLogP of -0.31, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]-2-dimethoxyphosphorylacetic acid is sourced from PubChem (CID 57051383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).