EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:189151 - 2-Methyl-2-propanyl (2R,3S)-3-{benzyl[(1R)-1-phenylethyl]amino}-2-(cyanomethyl)-3-[2-(diallylamino)phenyl]propanoate

ChEBI IDCHEBI:189151
ChEBI Name2-Methyl-2-propanyl (2R,3S)-3-{benzyl[(1R)-1-phenylethyl]amino}-2-(cyanomethyl)-3-[2-(diallylamino)phenyl]propanoate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H43N3O2
Net Charge0
Average Mass549.759
Monoisotopic Mass549.33553
SMILESC=CCN(CC=C)c1ccccc1[C@H]([C@@H](CC#N)C(=O)OC(C)(C)C)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C36H43N3O2/c1-7-25-38(26-8-2)33-22-16-15-21-31(33)34(32(23-24-37)35(40)41-36(4,5)6)39(27-29-17-11-9-12-18-29)28(3)30-19-13-10-14-20-30/h7-22,28,32,34H,1-2,23,25-27H2,3-6H3/t28-,32-,34-/m1/s1
InChIKeyNARGBLIJCBBGPN-KYACCQSZSA-N
Species of MetaboliteComponentSourceComments
Arabidopsis thaliana (ncbitaxon:3702) leaf (BTO:0000713) MetaboLights (MTBLS3997)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
2-Methyl-2-propanyl (2R,3S)-3-{benzyl[(1R)-1-phenylethyl]amino}-2-(cyanomethyl)-3-[2-(diallylamino)phenyl]propanoate (CHEBI:189151) is a aromatic amine (CHEBI:33860)
IUPAC Name 
tert-butyl (2R,3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[2-[bis(prop-2-enyl)amino]phenyl]-2-(cyanomethyl)propanoate
Manual XrefsDatabases
31092605ChemSpider