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CHEBI:167639 - (S,S)-labetalol

ChEBI IDCHEBI:167639
ChEBI Name(S,S)-labetalol
Stars
ASCII Name(S,S)-labetalol
DefinitionA 2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide that has 1S,2S-configuration.
Last Modified27 April 2022
SubmitterAdnan
DownloadsMolfile
FormulaC19H24N2O3
Net Charge0
Average Mass328.412
Monoisotopic Mass328.17869
SMILESC[C@@H](CCc1ccccc1)NC[C@@H](O)c1ccc(O)c(C(N)=O)c1
InChIInChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)/t13-,18+/m0/s1
InChIKeySGUAFYQXFOLMHL-SCLBCKFNSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
(S,S)-labetalol (CHEBI:167639) is a 2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide (CHEBI:167638)
Incoming Relation(s)
labetalol (CHEBI:6343) has part (S,S)-labetalol (CHEBI:167639)
IUPAC Name 
2-hydroxy-5-[(1S)-1-hydroxy-2-{[(2S)-4-phenylbutan-2-yl]amino}ethyl]benzamide
Synonym  Source
S,S-labetalolChemIDplus
Manual XrefsDatabases
118196ChemSpider
Registry NumbersSources
CAS:83167-24-2ChemIDplus
Citations