(2S)-2-(2,5-dioxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid

C9H13NO4S — CID 14536913

IUPAC(2S)-2-(2,5-dioxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](C(=O)O)N1C(=O)CCC1=O
InChIInChI=1S/C9H13NO4S/c1-15-5-4-6(9(13)14)10-7(11)2-3-8(10)12/h6H,2-5H2,1H3,(H,13,14)/t6-/m0/s1
InChIKeyVMFMRHYMHSTHLP-LURJTMIESA-N
MW231.27 g/mol
LogP0.34
Rot. Bonds5

About (2S)-2-(2,5-dioxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid

(2S)-2-(2,5-dioxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid (PubChem CID 14536913) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is (2S)-2-(2,5-dioxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,5-dioxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid
PubChem CID14536913
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name(2S)-2-(2,5-dioxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](C(=O)O)N1C(=O)CCC1=O
InChIInChI=1S/C9H13NO4S/c1-15-5-4-6(9(13)14)10-7(11)2-3-8(10)12/h6H,2-5H2,1H3,(H,13,14)/t6-/m0/s1
InChIKeyVMFMRHYMHSTHLP-LURJTMIESA-N
XLogP0.34
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 50.34
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

2-(2,5-Dioxopyrrolidin-1-yl)butanoic acid
CID 19018226
2-{3-[(2-Hydroxyethyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl}acetic acid
CID 23647352
3-{[1-(Carboxymethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}-2-acetamidopropanoic acid
CID 23647354
(4R)-3-[(2S)-2-acetylsulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 13599153
3-Butanoyl-1,3-thiazolidine-4-carboxylic acid
CID 17978710
2-Amino-3-{[1-(carboxymethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}propanoic acid
CID 23647353
(4R)-3-acetyl-2-oxo-thiazolidine-4-carboxylic acid
CID 477567
(4R)-3-[(2R)-2-acetylsulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 13599154
3-(2-Acetylsulfanyl-propionyl)-2,2,5,5-tetramethyl-thiazolidine-4-carboxylic acid
CID 13599155
Violaceimide C
CID 139591259
(4R)-3-(2-Methylbutanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 53216162
4-(Methylthio)-2-(4-oxo-2-thioxo-1,3-thiazolidin-3-yl)butanoic acid
CID 2769981

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dioxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-(2,5-dioxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid (CID 14536913) is (2S)-2-(2,5-dioxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-(2,5-dioxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-(2,5-dioxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid is CSCC[C@@H](C(=O)O)N1C(=O)CCC1=O.
What is the InChIKey of (2S)-2-(2,5-dioxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid?
The InChIKey is VMFMRHYMHSTHLP-LURJTMIESA-N. The full InChI is InChI=1S/C9H13NO4S/c1-15-5-4-6(9(13)14)10-7(11)2-3-8(10)12/h6H,2-5H2,1H3,(H,13,14)/t6-/m0/s1.
What are the key properties of (2S)-2-(2,5-dioxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid?
(2S)-2-(2,5-dioxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid has a molecular weight of 231.27 g/mol, XLogP of 0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,5-dioxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 14536913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).