4-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)butanoic acid

C11H17NO4S — CID 137398423

IUPAC4-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)butanoic acid
SMILESCCCSC1CC(=O)N(CCCC(=O)O)C1=O
InChIInChI=1S/C11H17NO4S/c1-2-6-17-8-7-9(13)12(11(8)16)5-3-4-10(14)15/h8H,2-7H2,1H3,(H,14,15)
InChIKeyMTAXSJFPPUURMK-UHFFFAOYSA-N
MW259.33 g/mol
LogP1.12
Rot. Bonds7

About 4-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)butanoic acid

4-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)butanoic acid (PubChem CID 137398423) has the molecular formula C11H17NO4S and a molecular weight of 259.33 g/mol. Its IUPAC name is 4-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)butanoic acid
PubChem CID137398423
Molecular FormulaC11H17NO4S
Molecular Weight259.33 g/mol
Exact Mass259.09
IUPAC Name4-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)butanoic acid
SMILESCCCSC1CC(=O)N(CCCC(=O)O)C1=O
InChIInChI=1S/C11H17NO4S/c1-2-6-17-8-7-9(13)12(11(8)16)5-3-4-10(14)15/h8H,2-7H2,1H3,(H,14,15)
InChIKeyMTAXSJFPPUURMK-UHFFFAOYSA-N
XLogP1.12
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethylsulfanyl-1-(4-oxopentyl)pyrrolidine-2,5-dione
CID 20805537
6-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)-N-pentylhexanamide;molecular hydrogen
CID 144887232
3-ethylsulfanyl-1-heptylpyrrolidine-2,5-dione
CID 142573295
3-(2-aminoethylsulfanyl)-1-nonylpyrrolidine-2,5-dione
CID 512847
6-[[[2-[[2-[[2-[4-[2,5-dioxo-1-(4-oxopentyl)pyrrolidin-3-yl]sulfanylbutanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methylsulfanyl]hexanoic acid
CID 155716788
1-butyl-3-methylsulfanylpyrrolidine-2,5-dione
CID 58493179
ethane;1-heptyl-3-methylsulfanylpyrrolidine-2,5-dione
CID 142573296
8-[2-[2-[7-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-5-oxoheptoxy]ethoxy]ethoxy]-4-oxooctanoic acid
CID 58071238
10-(3-hydroxy-2,5-dioxopyrrolidin-1-yl)decanoic acid
CID 18790434
1-(5,5-dimethyl-4-oxohexyl)-3-methylsulfanylpyrrolidine-2,5-dione
CID 176767222
N-cyclopropyl-3-[1-[2-(methylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
CID 171560807
3-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(2-dimethylphosphanylethyl)propanamide;ethane
CID 145127902

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)butanoic acid?
The IUPAC name of 4-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)butanoic acid (CID 137398423) is 4-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)butanoic acid.
What is the SMILES notation for 4-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)butanoic acid?
The canonical SMILES for 4-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)butanoic acid is CCCSC1CC(=O)N(CCCC(=O)O)C1=O.
What is the InChIKey of 4-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)butanoic acid?
The InChIKey is MTAXSJFPPUURMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4S/c1-2-6-17-8-7-9(13)12(11(8)16)5-3-4-10(14)15/h8H,2-7H2,1H3,(H,14,15).
What are the key properties of 4-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)butanoic acid?
4-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)butanoic acid has a molecular weight of 259.33 g/mol, XLogP of 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)butanoic acid is sourced from PubChem (CID 137398423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).