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CHEBI:111631 - 4-[[[(2R,3S)-10-[[cyclopropyl(oxo)methyl]amino]-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:111631
ChEBI Name4-[[[(2R,3S)-10-[[cyclopropyl(oxo)methyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid
Stars
DownloadsMolfile
FormulaC28H35N3O6
Net Charge0
Average Mass509.603
Monoisotopic Mass509.25259
SMILESC[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C28H35N3O6/c1-17-13-31(18(2)16-32)27(34)22-5-4-6-23(29-26(33)20-11-12-20)25(22)37-24(17)15-30(3)14-19-7-9-21(10-8-19)28(35)36/h4-10,17-18,20,24,32H,11-16H2,1-3H3,(H,29,33)(H,35,36)/t17-,18-,24-/m0/s1
InChIKeyJIVQHRCMRGEILI-XFAGBWLFSA-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-[[[(2R,3S)-10-[[cyclopropyl(oxo)methyl]amino]-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:111631) is a benzoic acids (CHEBI:22723)
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