2-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-methylsulfanylbutanoic acid

C13H21NO4S — CID 43437419

IUPAC2-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-methylsulfanylbutanoic acid
SMILESCSCCC(C(=O)O)N1C(=O)CC(C)(C(C)C)C1=O
InChIInChI=1S/C13H21NO4S/c1-8(2)13(3)7-10(15)14(12(13)18)9(11(16)17)5-6-19-4/h8-9H,5-7H2,1-4H3,(H,16,17)
InChIKeyKOLHAIIRDWQZET-UHFFFAOYSA-N
MW287.38 g/mol
LogP1.61
Rot. Bonds6

About 2-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-methylsulfanylbutanoic acid

2-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-methylsulfanylbutanoic acid (PubChem CID 43437419) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is 2-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-methylsulfanylbutanoic acid
PubChem CID43437419
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Name2-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-methylsulfanylbutanoic acid
SMILESCSCCC(C(=O)O)N1C(=O)CC(C)(C(C)C)C1=O
InChIInChI=1S/C13H21NO4S/c1-8(2)13(3)7-10(15)14(12(13)18)9(11(16)17)5-6-19-4/h8-9H,5-7H2,1-4H3,(H,16,17)
InChIKeyKOLHAIIRDWQZET-UHFFFAOYSA-N
XLogP1.61
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.61
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 2-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-methylsulfanylbutanoic acid (CID 43437419) is 2-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-methylsulfanylbutanoic acid is CSCCC(C(=O)O)N1C(=O)CC(C)(C(C)C)C1=O.
What is the InChIKey of 2-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-methylsulfanylbutanoic acid?
The InChIKey is KOLHAIIRDWQZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S/c1-8(2)13(3)7-10(15)14(12(13)18)9(11(16)17)5-6-19-4/h8-9H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 2-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-methylsulfanylbutanoic acid?
2-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-methylsulfanylbutanoic acid has a molecular weight of 287.38 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 43437419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).