CHEBI:195430 - MXNP

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ChEBI Name MXNP
ChEBI ID CHEBI:195430
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C13H17NO4S
Net Charge 0
Average Mass 283.340
Monoisotopic Mass 283.08783
InChI InChI=1S/C13H17NO4S/c1-8-6-10(7-9(2)12(8)19-3)18-13(17)14-5-4-11(15)16/h6-7H,4-5H2,1-3H3,(H,14,17)(H,15,16)
InChIKey IVVMUAIYUQYOFR-UHFFFAOYSA-N
SMILES CSC1=C(C)C=C(OC(=O)NCCC(O)=O)C=C1C
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
Biological Role(s): 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.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing MXNP (CHEBI:195430) has role hapten (CHEBI:59174)
MXNP (CHEBI:195430) is a β-alanine derivative (CHEBI:22823)
MXNP (CHEBI:195430) is a aryl sulfide (CHEBI:35683)
MXNP (CHEBI:195430) is a carbamate ester (CHEBI:23003)
MXNP (CHEBI:195430) is a methyl sulfide (CHEBI:86315)
MXNP (CHEBI:195430) is a monocarboxylic acid (CHEBI:25384)
IUPAC Name
N-{[3,5-dimethyl-4-(methylsulfanyl)phenoxy]carbonyl}-β-alanine
Synonyms Sources
3-({[3,5-dimethyl-4-(methylsulfanyl)phenoxy]carbonyl}amino)propanoic acid IUPAC
3-({[3,5-dimethyl-4-(methylthio)phenoxy]carbonyl}amino)propanoic acid IUPAC
3-[[1-(4-(methylthio)-3,5-xylyloxy)carbonyl]amino]propanoic acid ChEBI
N-{[3,5-dimethyl-4-(methylthio)phenoxy]carbonyl}-β-alanine IUPAC
Manual Xref Database
8740311 ChemSpider
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Last Modified
19 July 2023
General Comment
2023-07-19 Additional articles: https://doi.org/10.1021/jf980077v