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CHEBI:195430 - MXNP

ChEBI IDCHEBI:195430
ChEBI NameMXNP
Stars
Last Modified19 July 2023
SubmitterAdnan
DownloadsMolfile
FormulaC13H17NO4S
Net Charge0
Average Mass283.349
Monoisotopic Mass283.08783
SMILESCSc1c(C)cc(OC(=O)NCCC(=O)O)cc1C
InChIInChI=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)
InChIKeyIVVMUAIYUQYOFR-UHFFFAOYSA-N
Roles Classification
Chemical Role:
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)
MXNP (CHEBI:195430) has role hapten (CHEBI:59174)
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)
MXNP (CHEBI:195430) is a β-alanine derivative (CHEBI:22823)
IUPAC Name 
N-{[3,5-dimethyl-4-(methylsulfanyl)phenoxy]carbonyl}-β-alanine
Synonyms  Source
N-{[3,5-dimethyl-4-(methylthio)phenoxy]carbonyl}-β-alanineIUPAC
3-({[3,5-dimethyl-4-(methylsulfanyl)phenoxy]carbonyl}amino)propanoic acidIUPAC
3-({[3,5-dimethyl-4-(methylthio)phenoxy]carbonyl}amino)propanoic acidIUPAC
3-[[1-(4-(methylthio)-3,5-xylyloxy)carbonyl]amino]propanoic acidChEBI
Manual XrefsDatabases
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