545
Summary
| Name: | [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]-(1,3,4,5-TETRAHYDROXY-4-HYDROXYMETHYL-PIPERIDIN-2-YL)- ACETIC ACID BUTYL ESTER |
| Synonyms: | SB-243545 |
| Formula: | C21 H33 N3 O9 |
| Formal charge: | 0 |
| Formula weight: | 471.501 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | butyl (2S)-[(2S,3S,4S,5S)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)piperidin-2-yl](L-tyrosylamino)ethanoate |
| OpenEye OEToolkits | 1.5.0 | butyl (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]ethanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OCCCC)C(NC(=O)C(N)Cc1ccc(O)cc1)C2N(O)CC(O)C(O)(C2O)CO |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCOC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@H]2[C@H](O)[C@](O)(CO)[C@@H](O)CN2O |
| SMILES | CACTVS | 3.341 | CCCCOC(=O)[CH](NC(=O)[CH](N)Cc1ccc(O)cc1)[CH]2[CH](O)[C](O)(CO)[CH](O)CN2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCOC(=O)[C@H]([C@H]1[C@@H]([C@@]([C@H](C[N@@]1O)O)(CO)O)O)NC(=O)[C@H](Cc2ccc(cc2)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCOC(=O)C(C1C(C(C(CN1O)O)(CO)O)O)NC(=O)C(Cc2ccc(cc2)O)N |
| InChI | InChI | 1.03 | InChI=1S/C21H33N3O9/c1-2-3-8-33-20(30)16(17-18(28)21(31,11-25)15(27)10-24(17)32)23-19(29)14(22)9-12-4-6-13(26)7-5-12/h4-7,14-18,25-28,31-32H,2-3,8-11,22H2,1H3,(H,23,29)/t14-,15-,16-,17-,18-,21-/m0/s1 |
| InChIKey | InChI | 1.03 | IPZUTNGJHRAITA-FULAYSDLSA-N |
