| Properties | Image |
|---|
| MNX_ID | MNXM744976 |
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| reference | biggM:vallystyr |
| formula | C20H33N4O5 |
| global charge | 1 |
| mol weight | 409.507 |
| InChIKey | UOUIMEGEPSBZIV-GVDBMIGSSA-O |
| InChI | InChI=1S/C20H32N4O5/c1-12(2)17(22)19(27)23-15(5-3-4-10-21)18(26)24-16(20(28)29)11-13-6-8-14(25)9-7-13/h6-9,12,15-17,25H,3-5,10-11,21-22H2,1-2H3,(H,23,27)(H,24,26)(H,28,29)/p+1/t15-,16+,17+/m0/s1 |
| SMILES | CC(C)[C@@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](CC1=CC=C(O)C=C1)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C20H32N4O5/c1-12(2)17(22)19(27)23-15(5-3-4-10-21)18(26)24-16(20(28)29)11-13-6-8-14(25)9-7-13/h6-9,12,15-17,25H,3-5,10-11,21-22H2,1-2H3,(H,23,27)(H,24,26)(H,28,29)/t15-,16+,17+/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH:12]([CH3:2])[C@H:17]([C:19](=[N:23][C@@H:15]([CH2:5][CH2:3][CH2:4][CH2:10][NH2:21])[C:18](=[N:24][C@H:16]([CH2:11][C:13]1=[CH:7][CH:9]=[C:14]([OH:25])[CH:8]=[CH:6]1)[C:20](=[O:28])[OH:29])[OH:26])[OH:27])[NH2:22] |
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