| Properties | Image |
|---|
| MNX_ID | MNXM1122224 |
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| reference | chebi:159615 |
| formula | C20H31N3O5S |
| global charge | 0 |
| mol weight | 425.551 |
| InChIKey | UFPLDOKWDNTTRP-ULQDDVLXSA-N |
| InChI | InChI=1S/C20H31N3O5S/c1-12(2)10-15(21)18(25)23-17(11-13-4-6-14(24)7-5-13)19(26)22-16(20(27)28)8-9-29-3/h4-7,12,15-17,24H,8-11,21H2,1-3H3,(H,22,26)(H,23,25)(H,27,28)/t15-,16-,17-/m0/s1 |
| SMILES | CSCC[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CC(C)C)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C20H31N3O5S/c1-12(2)10-15(21)18(25)23-17(11-13-4-6-14(24)7-5-13)19(26)22-16(20(27)28)8-9-29-3/h4-7,12,15-17,24H,8-11,21H2,1-3H3,(H,22,26)(H,23,25)(H,27,28)/t15-,16-,17-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH:12]([CH3:2])[CH2:10][C@@H:15]([C:18](=[N:23][C@@H:17]([CH2:11][C:13]1=[CH:5][CH:7]=[C:14]([OH:24])[CH:6]=[CH:4]1)[C:19](=[N:22][C@@H:16]([CH2:8][CH2:9][S:29][CH3:3])[C:20](=[O:27])[OH:28])[OH:26])[OH:25])[NH2:21] |
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