2-methyl-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)propanoic acid

C₇H₁₁NO₅S — CID 117029892

About 2-methyl-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)propanoic acid

2-methyl-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)propanoic acid (PubChem CID 117029892) has the molecular formula C₇H₁₁NO₅S and a molecular weight of 221.23 g/mol. Its IUPAC name is 2-methyl-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)propanoic acid
• PubChem CID: 117029892
• Molecular Formula: C₇H₁₁NO₅S
• Molecular Weight: 221.23 g/mol
• Exact Mass: 221.04
• IUPAC Name: 2-methyl-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)propanoic acid
• SMILES: CC(CN1C(=O)CCS1(=O)=O)C(=O)O
• InChI: InChI=1S/C7H11NO5S/c1-5(7(10)11)4-8-6(9)2-3-14(8,12)13/h5H,2-4H2,1H3,(H,10,11)
• InChIKey: XOVXZWUIMVGHKY-UHFFFAOYSA-N
• XLogP: -0.73
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	221.23
LogP ≤ 5	-0.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)propanoic acid?

The IUPAC name of 2-methyl-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)propanoic acid (CID 117029892) is 2-methyl-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)propanoic acid.

What is the SMILES notation for 2-methyl-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)propanoic acid?

The canonical SMILES for 2-methyl-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)propanoic acid is CC(CN1C(=O)CCS1(=O)=O)C(=O)O.

What is the InChIKey of 2-methyl-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)propanoic acid?

The InChIKey is XOVXZWUIMVGHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO5S/c1-5(7(10)11)4-8-6(9)2-3-14(8,12)13/h5H,2-4H2,1H3,(H,10,11).

What are the key properties of 2-methyl-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)propanoic acid?

2-methyl-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)propanoic acid has a molecular weight of 221.23 g/mol, XLogP of -0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)propanoic acid is sourced from PubChem (CID 117029892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 117029892 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.