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

C8H10N2O5S — CID 23913080

IUPAC2-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid
SMILESCC(NC(=O)CN1C(=O)CSC1=O)C(=O)O
InChIInChI=1S/C8H10N2O5S/c1-4(7(13)14)9-5(11)2-10-6(12)3-16-8(10)15/h4H,2-3H2,1H3,(H,9,11)(H,13,14)
InChIKeyPHJFDRHMYBZZCE-UHFFFAOYSA-N
MW246.24 g/mol
LogP-0.73
Rot. Bonds4

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

2-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid (PubChem CID 23913080) has the molecular formula C8H10N2O5S and a molecular weight of 246.24 g/mol. Its IUPAC name is 2-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid
PubChem CID23913080
Molecular FormulaC8H10N2O5S
Molecular Weight246.24 g/mol
Exact Mass246.03
IUPAC Name2-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid
SMILESCC(NC(=O)CN1C(=O)CSC1=O)C(=O)O
InChIInChI=1S/C8H10N2O5S/c1-4(7(13)14)9-5(11)2-10-6(12)3-16-8(10)15/h4H,2-3H2,1H3,(H,9,11)(H,13,14)
InChIKeyPHJFDRHMYBZZCE-UHFFFAOYSA-N
XLogP-0.73
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 5-0.73
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 2-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid?
The IUPAC name of 2-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid (CID 23913080) is 2-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid is CC(NC(=O)CN1C(=O)CSC1=O)C(=O)O.
What is the InChIKey of 2-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid?
The InChIKey is PHJFDRHMYBZZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O5S/c1-4(7(13)14)9-5(11)2-10-6(12)3-16-8(10)15/h4H,2-3H2,1H3,(H,9,11)(H,13,14).
What are the key properties of 2-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid?
2-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid has a molecular weight of 246.24 g/mol, XLogP of -0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 23913080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).