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CHEBI:234459 - [(2-{4-[(2S)-2-(pyridin-3-yl)pyrrolidin-1-yl]butanamido}ethyl)sulfanyl]acetic acid

ChEBI IDCHEBI:234459
ChEBI Name[(2-{4-[(2S)-2-(pyridin-3-yl)pyrrolidin-1-yl]butanamido}ethyl)sulfanyl]acetic acid
Stars
ASCII Name[(2-{4-[(2S)-2-(pyridin-3-yl)pyrrolidin-1-yl]butanamido}ethyl)sulfanyl]acetic acid
DefinitionA secondary carboxamide resulting from the formal condensation of the carboxy group of 4-[(2S)-2-(pyridin-3-yl)pyrrolidin-1-yl]butanoic acid with the amino group of [(2-aminoethyl)sulfanyl]acetic acid. It is a nicotine hapten.
Last Modified17 June 2025
SubmitterAdnan
DownloadsMolfile
FormulaC17H25N3O3S
Net Charge0
Average Mass351.472
Monoisotopic Mass351.16166
SMILES[H][C@@]1(c2cccnc2)CCCN1CCCC(=O)NCCSCC(=O)O
InChIInChI=1S/C17H25N3O3S/c21-16(19-8-11-24-13-17(22)23)6-3-10-20-9-2-5-15(20)14-4-1-7-18-12-14/h1,4,7,12,15H,2-3,5-6,8-11,13H2,(H,19,21)(H,22,23)/t15-/m0/s1
InChIKeyLTEGSKMMPPCEBE-HNNXBMFYSA-N
Roles Classification
Chemical Roles:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
hapten  Any substance capable of eliciting an immune response only when attached to a large carrier such as a protein. Examples include dinitrophenols; oligosaccharides; peptides; and heavy metals.
ChEBI Ontology
Outgoing Relation(s)
[(2-{4-[(2S)-2-(pyridin-3-yl)pyrrolidin-1-yl]butanamido}ethyl)sulfanyl]acetic acid (CHEBI:234459) has functional parent (S)-nornicotine (CHEBI:28313)
[(2-{4-[(2S)-2-(pyridin-3-yl)pyrrolidin-1-yl]butanamido}ethyl)sulfanyl]acetic acid (CHEBI:234459) has role hapten (CHEBI:59174)
[(2-{4-[(2S)-2-(pyridin-3-yl)pyrrolidin-1-yl]butanamido}ethyl)sulfanyl]acetic acid (CHEBI:234459) is a N-alkylpyrrolidine (CHEBI:46775)
[(2-{4-[(2S)-2-(pyridin-3-yl)pyrrolidin-1-yl]butanamido}ethyl)sulfanyl]acetic acid (CHEBI:234459) is a monocarboxylic acid (CHEBI:25384)
[(2-{4-[(2S)-2-(pyridin-3-yl)pyrrolidin-1-yl]butanamido}ethyl)sulfanyl]acetic acid (CHEBI:234459) is a organic sulfide (CHEBI:16385)
[(2-{4-[(2S)-2-(pyridin-3-yl)pyrrolidin-1-yl]butanamido}ethyl)sulfanyl]acetic acid (CHEBI:234459) is a pyridines (CHEBI:26421)
[(2-{4-[(2S)-2-(pyridin-3-yl)pyrrolidin-1-yl]butanamido}ethyl)sulfanyl]acetic acid (CHEBI:234459) is a secondary carboxamide (CHEBI:140325)
IUPAC Name 
[(2-{4-[(2S)-2-(pyridin-3-yl)pyrrolidin-1-yl]butanamido}ethyl)sulfanyl]acetic acid
Synonym  Source
(2S)-N,N'-(disulfanediyldiethane-2,1-diyl)bis[4-(2-pyridin-3-ylpyrrolidin-1-yl)butanamide]ChEBI
Citations