3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid

C9H12N2O5S — CID 166506350

IUPAC3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)CCN1C(=O)CSC1=O
InChIInChI=1S/C9H12N2O5S/c12-6(10-3-1-8(14)15)2-4-11-7(13)5-17-9(11)16/h1-5H2,(H,10,12)(H,14,15)
InChIKeyOOYYLPUCRQFGIR-UHFFFAOYSA-N
MW260.27 g/mol
LogP-0.34
Rot. Bonds6

About 3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid

3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid (PubChem CID 166506350) has the molecular formula C9H12N2O5S and a molecular weight of 260.27 g/mol. Its IUPAC name is 3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid
PubChem CID166506350
Molecular FormulaC9H12N2O5S
Molecular Weight260.27 g/mol
Exact Mass260.05
IUPAC Name3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)CCN1C(=O)CSC1=O
InChIInChI=1S/C9H12N2O5S/c12-6(10-3-1-8(14)15)2-4-11-7(13)5-17-9(11)16/h1-5H2,(H,10,12)(H,14,15)
InChIKeyOOYYLPUCRQFGIR-UHFFFAOYSA-N
XLogP-0.34
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid?
The IUPAC name of 3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid (CID 166506350) is 3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid.
What is the SMILES notation for 3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid?
The canonical SMILES for 3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid is O=C(O)CCNC(=O)CCN1C(=O)CSC1=O.
What is the InChIKey of 3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid?
The InChIKey is OOYYLPUCRQFGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5S/c12-6(10-3-1-8(14)15)2-4-11-7(13)5-17-9(11)16/h1-5H2,(H,10,12)(H,14,15).
What are the key properties of 3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid?
3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid has a molecular weight of 260.27 g/mol, XLogP of -0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 166506350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).