| Properties | Image |
|---|
| MNX_ID | MNXM1122212 |
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| reference | chebi:159603 |
| formula | C20H29N3O7 |
| global charge | 0 |
| mol weight | 423.466 |
| InChIKey | VJGQRELPQWNURN-JYJNAYRXSA-N |
| InChI | InChI=1S/C20H29N3O7/c1-11(2)9-14(21)18(27)23-16(10-12-3-5-13(24)6-4-12)19(28)22-15(20(29)30)7-8-17(25)26/h3-6,11,14-16,24H,7-10,21H2,1-2H3,(H,22,28)(H,23,27)(H,25,26)(H,29,30)/t14-,15-,16-/m0/s1 |
| SMILES | CC(C)C[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C20H29N3O7/c1-11(2)9-14(21)18(27)23-16(10-12-3-5-13(24)6-4-12)19(28)22-15(20(29)30)7-8-17(25)26/h3-6,11,14-16,24H,7-10,21H2,1-2H3,(H,22,28)(H,23,27)(H,25,26)(H,29,30)/t14-,15-,16-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH:11]([CH3:2])[CH2:9][C@@H:14]([C:18](=[N:23][C@@H:16]([CH2:10][C:12]1=[CH:4][CH:6]=[C:13]([OH:24])[CH:5]=[CH:3]1)[C:19](=[N:22][C@@H:15]([CH2:7][CH2:8][C:17](=[O:25])[OH:26])[C:20](=[O:29])[OH:30])[OH:28])[OH:27])[NH2:21] |
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