3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanoic acid

C13H13NO4S — CID 2732737

IUPAC3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanoic acid
SMILESO=C(O)CCSC1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C13H13NO4S/c15-11-8-10(19-7-6-12(16)17)13(18)14(11)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,16,17)
InChIKeyLVDSGUSECJUOMR-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.53
Rot. Bonds5

About 3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanoic acid

3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanoic acid (PubChem CID 2732737) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is 3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanoic acid
PubChem CID2732737
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanoic acid
SMILESO=C(O)CCSC1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C13H13NO4S/c15-11-8-10(19-7-6-12(16)17)13(18)14(11)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,16,17)
InChIKeyLVDSGUSECJUOMR-UHFFFAOYSA-N
XLogP1.53
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanoic acid?
The IUPAC name of 3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanoic acid (CID 2732737) is 3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanoic acid?
The canonical SMILES for 3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanoic acid is O=C(O)CCSC1CC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of 3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanoic acid?
The InChIKey is LVDSGUSECJUOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c15-11-8-10(19-7-6-12(16)17)13(18)14(11)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,16,17).
What are the key properties of 3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanoic acid?
3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanoic acid has a molecular weight of 279.32 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanoic acid is sourced from PubChem (CID 2732737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).