3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoic acid

C13H21NO4S — CID 64915476

IUPAC3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoic acid
SMILESCCC(CC)N1C(=O)CC(SCC(C)C(=O)O)C1=O
InChIInChI=1S/C13H21NO4S/c1-4-9(5-2)14-11(15)6-10(12(14)16)19-7-8(3)13(17)18/h8-10H,4-7H2,1-3H3,(H,17,18)
InChIKeyIZDSXBLCRSKTKI-UHFFFAOYSA-N
MW287.38 g/mol
LogP1.76
Rot. Bonds7

About 3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoic acid

3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoic acid (PubChem CID 64915476) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is 3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoic acid
PubChem CID64915476
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Name3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoic acid
SMILESCCC(CC)N1C(=O)CC(SCC(C)C(=O)O)C1=O
InChIInChI=1S/C13H21NO4S/c1-4-9(5-2)14-11(15)6-10(12(14)16)19-7-8(3)13(17)18/h8-10H,4-7H2,1-3H3,(H,17,18)
InChIKeyIZDSXBLCRSKTKI-UHFFFAOYSA-N
XLogP1.76
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.76
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-pentan-3-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoic acid?
The IUPAC name of 3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoic acid (CID 64915476) is 3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoic acid is CCC(CC)N1C(=O)CC(SCC(C)C(=O)O)C1=O.
What is the InChIKey of 3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoic acid?
The InChIKey is IZDSXBLCRSKTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S/c1-4-9(5-2)14-11(15)6-10(12(14)16)19-7-8(3)13(17)18/h8-10H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoic acid?
3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoic acid has a molecular weight of 287.38 g/mol, XLogP of 1.76, 7 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-pentan-3-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 64915476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).