4-[3-(3-methylbutylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid

C13H21NO4S — CID 146649347

IUPAC4-[3-(3-methylbutylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid
SMILESCC(C)CCSC1CC(=O)N(CCCC(=O)O)C1=O
InChIInChI=1S/C13H21NO4S/c1-9(2)5-7-19-10-8-11(15)14(13(10)18)6-3-4-12(16)17/h9-10H,3-8H2,1-2H3,(H,16,17)
InChIKeyAKPBJCLRBVIBBW-UHFFFAOYSA-N
MW287.38 g/mol
LogP1.76
Rot. Bonds8

About 4-[3-(3-methylbutylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid

4-[3-(3-methylbutylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid (PubChem CID 146649347) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is 4-[3-(3-methylbutylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-(3-methylbutylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid
PubChem CID146649347
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Name4-[3-(3-methylbutylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid
SMILESCC(C)CCSC1CC(=O)N(CCCC(=O)O)C1=O
InChIInChI=1S/C13H21NO4S/c1-9(2)5-7-19-10-8-11(15)14(13(10)18)6-3-4-12(16)17/h9-10H,3-8H2,1-2H3,(H,16,17)
InChIKeyAKPBJCLRBVIBBW-UHFFFAOYSA-N
XLogP1.76
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
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 4-[3-(3-methylbutylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid?
The IUPAC name of 4-[3-(3-methylbutylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid (CID 146649347) is 4-[3-(3-methylbutylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-(3-methylbutylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid?
The canonical SMILES for 4-[3-(3-methylbutylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid is CC(C)CCSC1CC(=O)N(CCCC(=O)O)C1=O.
What is the InChIKey of 4-[3-(3-methylbutylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid?
The InChIKey is AKPBJCLRBVIBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S/c1-9(2)5-7-19-10-8-11(15)14(13(10)18)6-3-4-12(16)17/h9-10H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 4-[3-(3-methylbutylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid?
4-[3-(3-methylbutylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid has a molecular weight of 287.38 g/mol, XLogP of 1.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methylbutylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 146649347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).