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CHEBI:124114 - 4-[[[(2S,3S)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid

ChEBI IDCHEBI:124114
ChEBI Name4-[[[(2S,3S)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid
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DownloadsMolfile
FormulaC26H35N3O5
Net Charge0
Average Mass469.582
Monoisotopic Mass469.25767
SMILESC[C@H]1CN([C@@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H35N3O5/c1-17-13-29(18(2)16-30)25(31)22-12-21(27(3)4)10-11-23(22)34-24(17)15-28(5)14-19-6-8-20(9-7-19)26(32)33/h6-12,17-18,24,30H,13-16H2,1-5H3,(H,32,33)/t17-,18-,24+/m0/s1
InChIKeyFJGZHPFXFFYSRN-LLJLJFOGSA-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)
4-[[[(2S,3S)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid (CHEBI:124114) is a benzoic acids (CHEBI:22723)
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