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CHEBI:124125 - 4-[[[(2S,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid

ChEBI IDCHEBI:124125
ChEBI Name4-[[[(2S,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid
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DownloadsMolfile
FormulaC27H37N3O5
Net Charge0
Average Mass483.609
Monoisotopic Mass483.27332
SMILESC[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(N(C)C)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H37N3O5/c1-18-14-30(19(2)17-31)26(32)13-22-12-23(28(3)4)10-11-24(22)35-25(18)16-29(5)15-20-6-8-21(9-7-20)27(33)34/h6-12,18-19,25,31H,13-17H2,1-5H3,(H,33,34)/t18-,19-,25+/m0/s1
InChIKeyAULWKOGNKWVKDZ-XHNVNVPESA-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)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid (CHEBI:124125) is a benzoic acids (CHEBI:22723)
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