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

C7H11NO5S — CID 117029892

IUPAC2-methyl-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)propanoic acid
SMILESCC(CN1C(=O)CCS1(=O)=O)C(=O)O
InChIInChI=1S/C7H11NO5S/c1-5(7(10)11)4-8-6(9)2-3-14(8,12)13/h5H,2-4H2,1H3,(H,10,11)
InChIKeyXOVXZWUIMVGHKY-UHFFFAOYSA-N
MW221.23 g/mol
LogP-0.73
Rot. Bonds3

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 Name2-methyl-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)propanoic acid
PubChem CID117029892
Molecular FormulaC7H11NO5S
Molecular Weight221.23 g/mol
Exact Mass221.04
IUPAC Name2-methyl-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)propanoic acid
SMILESCC(CN1C(=O)CCS1(=O)=O)C(=O)O
InChIInChI=1S/C7H11NO5S/c1-5(7(10)11)4-8-6(9)2-3-14(8,12)13/h5H,2-4H2,1H3,(H,10,11)
InChIKeyXOVXZWUIMVGHKY-UHFFFAOYSA-N
XLogP-0.73
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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).