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

C15H19N5O10S — CID 123347573

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

2-[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-2-(hydroxymethyl)-2-methyl-4-oxoazetidin-1-yl]oxy-3-hydroxypropanoic acid (PubChem CID 123347573) has the molecular formula C15H19N5O10S and a molecular weight of 461.41 g/mol. Its IUPAC name is 2-[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-2-(hydroxymethyl)-2-methyl-4-oxoazetidin-1-yl]oxy-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-2-(hydroxymethyl)-2-methyl-4-oxoazetidin-1-yl]oxy-3-hydroxypropanoic acid
• PubChem CID: 123347573
• Molecular Formula: C15H19N5O10S
• Molecular Weight: 461.41 g/mol
• Exact Mass: 461.09
• IUPAC Name: 2-[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-2-(hydroxymethyl)-2-methyl-4-oxoazetidin-1-yl]oxy-3-hydroxypropanoic acid
• SMILES: CC1(CO)C(NC(=O)C(=NOCC(=O)O)c2csc(N)n2)C(=O)N1OC(CO)C(=O)O
• InChI: InChI=1S/C15H19N5O10S/c1-15(5-22)10(12(26)20(15)30-7(2-21)13(27)28)18-11(25)9(19-29-3-8(23)24)6-4-31-14(16)17-6/h4,7,10,21-22H,2-3,5H2,1H3,(H2,16,17)(H,18,25)(H,23,24)(H,27,28)
• InChIKey: JSCPHWDBGHCTQC-UHFFFAOYSA-N
• XLogP: -3.01
• TPSA: 234.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	461.41
LogP ≤ 5	-3.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-2-(hydroxymethyl)-2-methyl-4-oxoazetidin-1-yl]oxy-3-hydroxypropanoic acid?

The IUPAC name of 2-[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-2-(hydroxymethyl)-2-methyl-4-oxoazetidin-1-yl]oxy-3-hydroxypropanoic acid (CID 123347573) is 2-[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-2-(hydroxymethyl)-2-methyl-4-oxoazetidin-1-yl]oxy-3-hydroxypropanoic acid.

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

The canonical SMILES for 2-[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-2-(hydroxymethyl)-2-methyl-4-oxoazetidin-1-yl]oxy-3-hydroxypropanoic acid is CC1(CO)C(NC(=O)C(=NOCC(=O)O)c2csc(N)n2)C(=O)N1OC(CO)C(=O)O.

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

The InChIKey is JSCPHWDBGHCTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O10S/c1-15(5-22)10(12(26)20(15)30-7(2-21)13(27)28)18-11(25)9(19-29-3-8(23)24)6-4-31-14(16)17-6/h4,7,10,21-22H,2-3,5H2,1H3,(H2,16,17)(H,18,25)(H,23,24)(H,27,28).

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

2-[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-2-(hydroxymethyl)-2-methyl-4-oxoazetidin-1-yl]oxy-3-hydroxypropanoic acid has a molecular weight of 461.41 g/mol, XLogP of -3.01, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-2-(hydroxymethyl)-2-methyl-4-oxoazetidin-1-yl]oxy-3-hydroxypropanoic acid is sourced from PubChem (CID 123347573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).