485
Summary
| Name: | [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]- (3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDRO-PYRAN-2-YL)- ACETIC ACID |
| Synonyms: | SB-284485 |
| Formula: | C17 H24 N2 O8 |
| Formal charge: | 0 |
| Formula weight: | 384.381 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3,7-anhydro-2,8-dideoxy-2-(L-tyrosylamino)-D-threo-L-galacto-octonic acid |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyl-oxan-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)C2OC(C(O)C(O)C2O)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(O)=O |
| SMILES | CACTVS | 3.341 | C[CH]1O[CH]([CH](O)[CH](O)[CH]1O)[CH](NC(=O)[CH](N)Cc2ccc(O)cc2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc(cc2)O)N)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1C(C(C(C(O1)C(C(=O)O)NC(=O)C(Cc2ccc(cc2)O)N)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C17H24N2O8/c1-7-12(21)13(22)14(23)15(27-7)11(17(25)26)19-16(24)10(18)6-8-2-4-9(20)5-3-8/h2-5,7,10-15,20-23H,6,18H2,1H3,(H,19,24)(H,25,26)/t7-,10+,11+,12+,13+,14-,15+/m1/s1 |
| InChIKey | InChI | 1.03 | KUCHJUZRDGYEDY-HRNUQJICSA-N |
