beta-Ala-Lys-N(epsilon)-AMCA

Properties Image MNX_ID MNXM152642 reference chebi:79309 formula C21H28N4O6 global charge 0 mol weight 432.477 InChIKey BXZFTTVQAOLWHY-INIZCTEOSA-N InChI InChI=1S/C21H28N4O6/c1-12-14-6-5-13(23)10-17(14)31-21(30)15(12)11-19(27)24-9-3-2-4-16(20(28)29)25-18(26)7-8-22/h5-6,10,16H,2-4,7-9,11,22-23H2,1H3,(H,24,27)(H,25,26)(H,28,29)/t16-/m0/s1 SMILES CC1=C(CC(=O)NCCCC[C@H](NC(=O)CCN)C(=O)O)C(=O)OC2=CC(N)=CC=C21 MNX internals InChI (mnx) InChI=1/C21H28N4O6/c1-12-14-6-5-13(23)10-17(14)31-21(30)15(12)11-19(27)24-9-3-2-4-16(20(28)29)25-18(26)7-8-22/h5-6,10,16H,2-4,7-9,11,22-23H2,1H3,(H,24,27)(H,25,26)(H,28,29)/t16-/m0/s1 SMILES (mnx) [CH3:1][C:12]1=[C:15]([CH2:11][C:19](=[N:24][CH2:9][CH2:3][CH2:2][CH2:4][C@@H:16]([C:20](=[O:28])[OH:29])[N:25]=[C:18]([CH2:7][CH2:8][NH2:22])[OH:26])[OH:27])[C:21](=[O:30])[O:31][C:17]2=[C:14]1[CH:6]=[CH:5][C:13]([NH2:23])=[CH:10]2

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0