2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid

C11H15NO3S — CID 168500023

IUPAC2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid
SMILESC#CC1CC(=O)N(C(CCSC)C(=O)O)C1
InChIInChI=1S/C11H15NO3S/c1-3-8-6-10(13)12(7-8)9(11(14)15)4-5-16-2/h1,8-9H,4-7H2,2H3,(H,14,15)
InChIKeyJPNGIJRRYKOUTB-UHFFFAOYSA-N
MW241.31 g/mol
LogP0.67
Rot. Bonds5

About 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid

2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid (PubChem CID 168500023) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid
PubChem CID168500023
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid
SMILESC#CC1CC(=O)N(C(CCSC)C(=O)O)C1
InChIInChI=1S/C11H15NO3S/c1-3-8-6-10(13)12(7-8)9(11(14)15)4-5-16-2/h1,8-9H,4-7H2,2H3,(H,14,15)
InChIKeyJPNGIJRRYKOUTB-UHFFFAOYSA-N
XLogP0.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethynyl-1-(1-hydroxy-4-methylsulfanylbutan-2-yl)pyrrolidin-2-one
CID 168500024
(2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid
CID 168695770
(2S)-4-methylsulfanyl-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]butanoic acid
CID 168680339
(2S)-3-(4-chlorophenyl)-2-(4-ethynyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168500176
(2S)-3-(4-bromophenyl)-2-(4-ethynyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168500174
1-(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690223
3-cyclopropyl-3-(4-ethynyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168500070
4-methylsulfanyl-2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]butanoic acid
CID 43353443
2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pentanedioic acid
CID 168692750
1-(5-amino-1-carboxypentyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690337
(2S)-2-(4-chloro-2-oxopyrrolidin-1-yl)butanoic acid
CID 168686963
(2S)-2-[2-[(1S)-1-carboxy-3-methylsulfanylpropyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-4-methylsulfanylbutanoic acid
CID 15172431

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid (CID 168500023) is 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid is C#CC1CC(=O)N(C(CCSC)C(=O)O)C1.
What is the InChIKey of 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid?
The InChIKey is JPNGIJRRYKOUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-3-8-6-10(13)12(7-8)9(11(14)15)4-5-16-2/h1,8-9H,4-7H2,2H3,(H,14,15).
What are the key properties of 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid?
2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid has a molecular weight of 241.31 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 168500023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).