3-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoic acid

C10H15NO4S — CID 168988108

IUPAC3-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoic acid
SMILESCN1C(=O)CC(SC(C)(C)CC(=O)O)C1=O
InChIInChI=1S/C10H15NO4S/c1-10(2,5-8(13)14)16-6-4-7(12)11(3)9(6)15/h6H,4-5H2,1-3H3,(H,13,14)
InChIKeyZPGFBYGDZGCNBN-UHFFFAOYSA-N
MW245.30 g/mol
LogP0.73
Rot. Bonds4

About 3-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoic acid

3-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoic acid (PubChem CID 168988108) has the molecular formula C10H15NO4S and a molecular weight of 245.30 g/mol. Its IUPAC name is 3-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name3-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoic acid
PubChem CID168988108
Molecular FormulaC10H15NO4S
Molecular Weight245.30 g/mol
Exact Mass245.07
IUPAC Name3-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoic acid
SMILESCN1C(=O)CC(SC(C)(C)CC(=O)O)C1=O
InChIInChI=1S/C10H15NO4S/c1-10(2,5-8(13)14)16-6-4-7(12)11(3)9(6)15/h6H,4-5H2,1-3H3,(H,13,14)
InChIKeyZPGFBYGDZGCNBN-UHFFFAOYSA-N
XLogP0.73
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 50.73
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-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoic acid?
The IUPAC name of 3-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoic acid (CID 168988108) is 3-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoic acid.
What is the SMILES notation for 3-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoic acid?
The canonical SMILES for 3-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoic acid is CN1C(=O)CC(SC(C)(C)CC(=O)O)C1=O.
What is the InChIKey of 3-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoic acid?
The InChIKey is ZPGFBYGDZGCNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S/c1-10(2,5-8(13)14)16-6-4-7(12)11(3)9(6)15/h6H,4-5H2,1-3H3,(H,13,14).
What are the key properties of 3-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoic acid?
3-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoic acid has a molecular weight of 245.30 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoic acid is sourced from PubChem (CID 168988108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).