| Properties | Image |
|---|
| MNX_ID | MNXM1125134 |
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| reference | chebi:162544 |
| formula | C18H23N3O6 |
| global charge | 0 |
| mol weight | 377.397 |
| InChIKey | AWQGDZBKQTYNMN-IHRRRGAJSA-N |
| InChI | InChI=1S/C18H23N3O6/c22-15(23)10-14(18(26)27)21-17(25)13(9-11-5-2-1-3-6-11)20-16(24)12-7-4-8-19-12/h1-3,5-6,12-14,19H,4,7-10H2,(H,20,24)(H,21,25)(H,22,23)(H,26,27)/t12-,13-,14-/m0/s1 |
| SMILES | O=C(O)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C18H23N3O6/c22-15(23)10-14(18(26)27)21-17(25)13(9-11-5-2-1-3-6-11)20-16(24)12-7-4-8-19-12/h1-3,5-6,12-14,19H,4,7-10H2,(H,20,24)(H,21,25)(H,22,23)(H,26,27)/t12-,13-,14-/m0/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:2][CH:5]=[C:11]([CH2:9][C@@H:13]([C:17](=[N:21][C@@H:14]([CH2:10][C:15](=[O:22])[OH:23])[C:18](=[O:26])[OH:27])[OH:25])[N:20]=[C:16]([C@@H:12]2[CH2:7][CH2:4][CH2:8][NH:19]2)[OH:24])[CH:6]=[CH:3]1 |
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