3-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylpropanoic acid

C8H12N2O4S — CID 43237236

IUPAC3-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylpropanoic acid
SMILESO=C(O)CCSCC(=O)N1CCNC1=O
InChIInChI=1S/C8H12N2O4S/c11-6(5-15-4-1-7(12)13)10-3-2-9-8(10)14/h1-5H2,(H,9,14)(H,12,13)
InChIKeyJELSQSZPWHZWCG-UHFFFAOYSA-N
MW232.26 g/mol
LogP-0.25
Rot. Bonds5

About 3-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylpropanoic acid

3-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylpropanoic acid (PubChem CID 43237236) has the molecular formula C8H12N2O4S and a molecular weight of 232.26 g/mol. Its IUPAC name is 3-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylpropanoic acid
PubChem CID43237236
Molecular FormulaC8H12N2O4S
Molecular Weight232.26 g/mol
Exact Mass232.05
IUPAC Name3-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylpropanoic acid
SMILESO=C(O)CCSCC(=O)N1CCNC1=O
InChIInChI=1S/C8H12N2O4S/c11-6(5-15-4-1-7(12)13)10-3-2-9-8(10)14/h1-5H2,(H,9,14)(H,12,13)
InChIKeyJELSQSZPWHZWCG-UHFFFAOYSA-N
XLogP-0.25
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylpropanoic acid (CID 43237236) is 3-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylpropanoic acid is O=C(O)CCSCC(=O)N1CCNC1=O.
What is the InChIKey of 3-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylpropanoic acid?
The InChIKey is JELSQSZPWHZWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4S/c11-6(5-15-4-1-7(12)13)10-3-2-9-8(10)14/h1-5H2,(H,9,14)(H,12,13).
What are the key properties of 3-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylpropanoic acid?
3-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylpropanoic acid has a molecular weight of 232.26 g/mol, XLogP of -0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43237236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).