4-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoic acid

C12H19NO4S — CID 146590326

IUPAC4-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoic acid
SMILESCCCCSC1CC(=O)N(CCCC(=O)O)C1=O
InChIInChI=1S/C12H19NO4S/c1-2-3-7-18-9-8-10(14)13(12(9)17)6-4-5-11(15)16/h9H,2-8H2,1H3,(H,15,16)
InChIKeySNYMCPQKWQSDHC-UHFFFAOYSA-N
MW273.35 g/mol
LogP1.51
Rot. Bonds8

About 4-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoic acid

4-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoic acid (PubChem CID 146590326) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is 4-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoic acid
PubChem CID146590326
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name4-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoic acid
SMILESCCCCSC1CC(=O)N(CCCC(=O)O)C1=O
InChIInChI=1S/C12H19NO4S/c1-2-3-7-18-9-8-10(14)13(12(9)17)6-4-5-11(15)16/h9H,2-8H2,1H3,(H,15,16)
InChIKeySNYMCPQKWQSDHC-UHFFFAOYSA-N
XLogP1.51
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3-Ethyl-2,4-dioxo-thiazolidin-5-yl)-acetic acid
CID 2793672
(3-Methyl-2,4-dioxo-thiazolidin-5-yl)-acetic acid
CID 2793673
2-(3-Butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 12562600
N-succinylmethionine
CID 14536911
(2S)-2-(2,5-dioxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid
CID 14536913
2-[(5S)-3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid
CID 125475773
2-(4-Oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 132517772
3-Fluoro-1-(2-propylsulfanylacetyl)pyrrolidine-3-carboxylic acid
CID 115731687
1-(3-Ethylsulfanylpropanoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 115731689
1-(2-Butylsulfanylpropanoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119258580
1-(3-Butylsulfanylpropanoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119258821
(2,4-Dioxo-3-propyl-1,3-thiazolidin-5-YL)acetic acid
CID 2793671

Frequently Asked Questions

What is the IUPAC name of 4-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoic acid?
The IUPAC name of 4-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoic acid (CID 146590326) is 4-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoic acid.
What is the SMILES notation for 4-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoic acid?
The canonical SMILES for 4-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoic acid is CCCCSC1CC(=O)N(CCCC(=O)O)C1=O.
What is the InChIKey of 4-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoic acid?
The InChIKey is SNYMCPQKWQSDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-2-3-7-18-9-8-10(14)13(12(9)17)6-4-5-11(15)16/h9H,2-8H2,1H3,(H,15,16).
What are the key properties of 4-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoic acid?
4-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoic acid has a molecular weight of 273.35 g/mol, XLogP of 1.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoic acid is sourced from PubChem (CID 146590326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).