| Properties | Image |
| MNX_ID | MNXM1124397 |
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| reference | chebi:161801 |
| formula | C18H27N3O5S |
| global charge | 0 |
| mol weight | 397.497 |
| InChIKey | UGPCUUWZXRMCIJ-KKUMJFAQSA-N |
| InChI | InChI=1S/C18H27N3O5S/c1-10(2)7-15(18(25)26)21-17(24)14(20-16(23)13(19)9-27)8-11-3-5-12(22)6-4-11/h3-6,10,13-15,22,27H,7-9,19H2,1-2H3,(H,20,23)(H,21,24)(H,25,26)/t13-,14-,15-/m0/s1 |
| SMILES | CC(C)C[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CS)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C18H27N3O5S/c1-10(2)7-15(18(25)26)21-17(24)14(20-16(23)13(19)9-27)8-11-3-5-12(22)6-4-11/h3-6,10,13-15,22,27H,7-9,19H2,1-2H3,(H,20,23)(H,21,24)(H,25,26)/t13-,14-,15-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH:10]([CH3:2])[CH2:7][C@@H:15]([C:18](=[O:25])[OH:26])[N:21]=[C:17]([C@H:14]([CH2:8][C:11]1=[CH:4][CH:6]=[C:12]([OH:22])[CH:5]=[CH:3]1)[N:20]=[C:16]([C@H:13]([CH2:9][SH:27])[NH2:19])[OH:23])[OH:24] |
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