2-[3-[[2-(1-carboxyethoxyimino)-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxy-3-hydroxypropanoic acid

C17H22N4O9S — CID 123826721

About 2-[3-[[2-(1-carboxyethoxyimino)-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxy-3-hydroxypropanoic acid

2-[3-[[2-(1-carboxyethoxyimino)-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxy-3-hydroxypropanoic acid (PubChem CID 123826721) has the molecular formula C17H22N4O9S and a molecular weight of 458.45 g/mol. Its IUPAC name is 2-[3-[[2-(1-carboxyethoxyimino)-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxy-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[[2-(1-carboxyethoxyimino)-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxy-3-hydroxypropanoic acid
• PubChem CID: 123826721
• Molecular Formula: C17H22N4O9S
• Molecular Weight: 458.45 g/mol
• Exact Mass: 458.11
• IUPAC Name: 2-[3-[[2-(1-carboxyethoxyimino)-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxy-3-hydroxypropanoic acid
• SMILES: Cc1nc(C(=NOC(C)C(=O)O)C(=O)NC2C(=O)N(OC(CO)C(=O)O)C2(C)C)cs1
• InChI: InChI=1S/C17H22N4O9S/c1-7(15(25)26)29-20-11(9-6-31-8(2)18-9)13(23)19-12-14(24)21(17(12,3)4)30-10(5-22)16(27)28/h6-7,10,12,22H,5H2,1-4H3,(H,19,23)(H,25,26)(H,27,28)
• InChIKey: RZKMCGBDRJHWRZ-UHFFFAOYSA-N
• XLogP: -0.87
• TPSA: 187.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.45
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(1-carboxyethoxyimino)-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxy-3-hydroxypropanoic acid?

The IUPAC name of 2-[3-[[2-(1-carboxyethoxyimino)-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxy-3-hydroxypropanoic acid (CID 123826721) is 2-[3-[[2-(1-carboxyethoxyimino)-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxy-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[3-[[2-(1-carboxyethoxyimino)-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxy-3-hydroxypropanoic acid?

The canonical SMILES for 2-[3-[[2-(1-carboxyethoxyimino)-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxy-3-hydroxypropanoic acid is Cc1nc(C(=NOC(C)C(=O)O)C(=O)NC2C(=O)N(OC(CO)C(=O)O)C2(C)C)cs1.

What is the InChIKey of 2-[3-[[2-(1-carboxyethoxyimino)-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxy-3-hydroxypropanoic acid?

The InChIKey is RZKMCGBDRJHWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O9S/c1-7(15(25)26)29-20-11(9-6-31-8(2)18-9)13(23)19-12-14(24)21(17(12,3)4)30-10(5-22)16(27)28/h6-7,10,12,22H,5H2,1-4H3,(H,19,23)(H,25,26)(H,27,28).

What are the key properties of 2-[3-[[2-(1-carboxyethoxyimino)-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxy-3-hydroxypropanoic acid?

2-[3-[[2-(1-carboxyethoxyimino)-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxy-3-hydroxypropanoic acid has a molecular weight of 458.45 g/mol, XLogP of -0.87, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-(1-carboxyethoxyimino)-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxy-3-hydroxypropanoic acid is sourced from PubChem (CID 123826721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).