3-(2,5-dioxopyrrolidin-1-yl)-3-pyrimidin-2-ylsulfanylpropanoic acid

C11H11N3O4S — CID 70486045

IUPAC3-(2,5-dioxopyrrolidin-1-yl)-3-pyrimidin-2-ylsulfanylpropanoic acid
SMILESO=C(O)CC(Sc1ncccn1)N1C(=O)CCC1=O
InChIInChI=1S/C11H11N3O4S/c15-7-2-3-8(16)14(7)9(6-10(17)18)19-11-12-4-1-5-13-11/h1,4-5,9H,2-3,6H2,(H,17,18)
InChIKeyFYPSHEQUKUHERL-UHFFFAOYSA-N
MW281.29 g/mol
LogP0.52
Rot. Bonds5

About 3-(2,5-dioxopyrrolidin-1-yl)-3-pyrimidin-2-ylsulfanylpropanoic acid

3-(2,5-dioxopyrrolidin-1-yl)-3-pyrimidin-2-ylsulfanylpropanoic acid (PubChem CID 70486045) has the molecular formula C11H11N3O4S and a molecular weight of 281.29 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrolidin-1-yl)-3-pyrimidin-2-ylsulfanylpropanoic acid.

Molecular Properties

Compound Name3-(2,5-dioxopyrrolidin-1-yl)-3-pyrimidin-2-ylsulfanylpropanoic acid
PubChem CID70486045
Molecular FormulaC11H11N3O4S
Molecular Weight281.29 g/mol
Exact Mass281.05
IUPAC Name3-(2,5-dioxopyrrolidin-1-yl)-3-pyrimidin-2-ylsulfanylpropanoic acid
SMILESO=C(O)CC(Sc1ncccn1)N1C(=O)CCC1=O
InChIInChI=1S/C11H11N3O4S/c15-7-2-3-8(16)14(7)9(6-10(17)18)19-11-12-4-1-5-13-11/h1,4-5,9H,2-3,6H2,(H,17,18)
InChIKeyFYPSHEQUKUHERL-UHFFFAOYSA-N
XLogP0.52
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-3-pyrimidin-2-ylsulfanylpropanoic acid?
The IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-3-pyrimidin-2-ylsulfanylpropanoic acid (CID 70486045) is 3-(2,5-dioxopyrrolidin-1-yl)-3-pyrimidin-2-ylsulfanylpropanoic acid.
What is the SMILES notation for 3-(2,5-dioxopyrrolidin-1-yl)-3-pyrimidin-2-ylsulfanylpropanoic acid?
The canonical SMILES for 3-(2,5-dioxopyrrolidin-1-yl)-3-pyrimidin-2-ylsulfanylpropanoic acid is O=C(O)CC(Sc1ncccn1)N1C(=O)CCC1=O.
What is the InChIKey of 3-(2,5-dioxopyrrolidin-1-yl)-3-pyrimidin-2-ylsulfanylpropanoic acid?
The InChIKey is FYPSHEQUKUHERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4S/c15-7-2-3-8(16)14(7)9(6-10(17)18)19-11-12-4-1-5-13-11/h1,4-5,9H,2-3,6H2,(H,17,18).
What are the key properties of 3-(2,5-dioxopyrrolidin-1-yl)-3-pyrimidin-2-ylsulfanylpropanoic acid?
3-(2,5-dioxopyrrolidin-1-yl)-3-pyrimidin-2-ylsulfanylpropanoic acid has a molecular weight of 281.29 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrolidin-1-yl)-3-pyrimidin-2-ylsulfanylpropanoic acid is sourced from PubChem (CID 70486045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).