629
Summary
| Name: | [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]-(1,3,4,5-TETRAHYDROXY-4-HYDROXYMETHYL-PIPERIDIN-2-YL)- ACETIC ACID |
| Synonyms: | SB-239629 |
| Formula: | C17 H25 N3 O9 |
| Formal charge: | 0 |
| Formula weight: | 415.395 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-[(2S,3S,4S,5S)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)piperidin-2-yl](L-tyrosylamino)ethanoic acid |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-[(1S,2S,3S,4S,5S)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)piperidin-2-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(NC(=O)C(N)Cc1ccc(O)cc1)C2N(O)CC(O)C(O)(C2O)CO |
| SMILES_CANONICAL | CACTVS | 3.341 | N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@H]2[C@H](O)[C@](O)(CO)[C@@H](O)CN2O)C(O)=O |
| SMILES | CACTVS | 3.341 | N[CH](Cc1ccc(O)cc1)C(=O)N[CH]([CH]2[CH](O)[C](O)(CO)[CH](O)CN2O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C[C@@H](C(=O)N[C@@H]([C@H]2[C@@H]([C@@]([C@H](C[N@@]2O)O)(CO)O)O)C(=O)O)N)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CC(C(=O)NC(C2C(C(C(CN2O)O)(CO)O)O)C(=O)O)N)O |
| InChI | InChI | 1.03 | InChI=1S/C17H25N3O9/c18-10(5-8-1-3-9(22)4-2-8)15(25)19-12(16(26)27)13-14(24)17(28,7-21)11(23)6-20(13)29/h1-4,10-14,21-24,28-29H,5-7,18H2,(H,19,25)(H,26,27)/t10-,11-,12-,13-,14-,17-/m0/s1 |
| InChIKey | InChI | 1.03 | YNVYTCBBBGXDHW-NCBDHNCWSA-N |
