| Properties | Image |
|---|
| MNX_ID | MNXM1125124 |
 |
| reference | chebi:162534 |
| formula | C19H27N3O5S |
| global charge | 0 |
| mol weight | 409.508 |
| InChIKey | JFBJPBZSTMXGKL-JYJNAYRXSA-N |
| InChI | InChI=1S/C19H27N3O5S/c1-28-10-8-15(21-17(24)14-3-2-9-20-14)18(25)22-16(19(26)27)11-12-4-6-13(23)7-5-12/h4-7,14-16,20,23H,2-3,8-11H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t14-,15-,16-/m0/s1 |
| SMILES | CSCC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C19H27N3O5S/c1-28-10-8-15(21-17(24)14-3-2-9-20-14)18(25)22-16(19(26)27)11-12-4-6-13(23)7-5-12/h4-7,14-16,20,23H,2-3,8-11H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t14-,15-,16-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][S:28][CH2:10][CH2:8][C@@H:15]([C:18](=[N:22][C@@H:16]([CH2:11][C:12]1=[CH:5][CH:7]=[C:13]([OH:23])[CH:6]=[CH:4]1)[C:19](=[O:26])[OH:27])[OH:25])[N:21]=[C:17]([C@@H:14]1[CH2:3][CH2:2][CH2:9][NH:20]1)[OH:24] |
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