EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:131501 - (3S,4R)-BW 245C

ChEBI IDCHEBI:131501
ChEBI Name(3S,4R)-BW 245C
Stars
ASCII Name(3S,4R)-BW 245C
DefinitionA 7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid that is the (3S,4R)-enantiomer of BW 245C.
Last Modified8 March 2016
SubmitterSteve
DownloadsMolfile
FormulaC19H32N2O5
Net Charge0
Average Mass368.474
Monoisotopic Mass368.23112
SMILESO=C(O)CCCCCC[C@@H]1C(=O)NC(=O)N1CC[C@H](O)C1CCCCC1
InChIInChI=1S/C19H32N2O5/c22-16(14-8-4-3-5-9-14)12-13-21-15(18(25)20-19(21)26)10-6-1-2-7-11-17(23)24/h14-16,22H,1-13H2,(H,23,24)(H,20,25,26)/t15-,16+/m1/s1
InChIKeyZIDQIOZJEJFMOH-CVEARBPZSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
(3S,4R)-BW 245C (CHEBI:131501) is a 7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid (CHEBI:131502)
(3S,4R)-BW 245C (CHEBI:131501) is enantiomer of (3R,4S)-BW 245C (CHEBI:131500)
Incoming Relation(s)
BW 245C (CHEBI:131496) has part (3S,4R)-BW 245C (CHEBI:131501)
(3R,4S)-BW 245C (CHEBI:131500) is enantiomer of (3S,4R)-BW 245C (CHEBI:131501)
IUPAC Name 
7-{(4R)-3-[(3S)-3-cyclohexyl-3-hydroxypropyl]-2,5-dioxoimidazolidin-4-yl}heptanoic acid
Synonym  Source
(S-(R*,S*))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acidChemIDplus
Registry NumbersSources
Reaxys:5304906Reaxys
CAS:78420-16-3ChemIDplus