| Properties | Image |
|---|
| MNX_ID | MNXM1127868 |
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| reference | chebi:165905 |
| formula | C20H31N3O5S |
| global charge | 0 |
| mol weight | 425.551 |
| InChIKey | OFHKXNKJXURPSY-ULQDDVLXSA-N |
| InChI | InChI=1S/C20H31N3O5S/c1-12(2)10-17(20(27)28)23-19(26)16(8-9-29-3)22-18(25)15(21)11-13-4-6-14(24)7-5-13/h4-7,12,15-17,24H,8-11,21H2,1-3H3,(H,22,25)(H,23,26)(H,27,28)/t15-,16-,17-/m0/s1 |
| SMILES | CSCC[C@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C20H31N3O5S/c1-12(2)10-17(20(27)28)23-19(26)16(8-9-29-3)22-18(25)15(21)11-13-4-6-14(24)7-5-13/h4-7,12,15-17,24H,8-11,21H2,1-3H3,(H,22,25)(H,23,26)(H,27,28)/t15-,16-,17-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH:12]([CH3:2])[CH2:10][C@@H:17]([C:20](=[O:27])[OH:28])[N:23]=[C:19]([C@H:16]([CH2:8][CH2:9][S:29][CH3:3])[N:22]=[C:18]([C@H:15]([CH2:11][C:13]1=[CH:5][CH:7]=[C:14]([OH:24])[CH:6]=[CH:4]1)[NH2:21])[OH:25])[OH:26] |
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