IEM
Summary
| Name: | 2-methylpropyl 2-acetamido-2,4-dideoxy-alpha-L-threo-hex-4-enopyranosiduronic acid |
| Synonyms: | 5-ACETAMIDO-5,6-DIHYDRO-4-HYDROXY-6-ISOBUTOXY-4H-PYRAN-2-CARBOXYLIC ACID ISOBUTYL ETHER MIMETIC; 2-methylpropyl 2-acetamido-2,4-dideoxy-alpha-L-threo-hex-4-enosiduronic acid; 2-methylpropyl 2-acetamido-2,4-dideoxy-L-threo-hex-4-enosiduronic acid; 2-methylpropyl 2-acetamido-2,4-dideoxy-threo-hex-4-enosiduronic acid |
| Formula: | C12 H19 N O6 |
| Formal charge: | 0 |
| Formula weight: | 273.282 Da |
| Component type: | L-saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-methylpropyl 2-(acetylamino)-2,4-dideoxy-alpha-L-threo-hex-4-enopyranosiduronic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{R},4~{S})-3-acetamido-2-(2-methylpropoxy)-4-oxidanyl-3,4-dihydro-2~{H}-pyran-6-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(C1=CC(C(C(OCC(C)C)O1)NC(C)=O)O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H19NO6/c1-6(2)5-18-12-10(13-7(3)14)8(15)4-9(19-12)11(16)17/h4,6,8,10,12,15H,5H2,1-3H3,(H,13,14)(H,16,17)/t8-,10+,12+/m0/s1 |
| InChIKey | InChI | 1.03 | QDVFOADQCFRSSP-MKPLZMMCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)CO[C@@H]1OC(=C[C@H](O)[C@H]1NC(C)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)CO[CH]1OC(=C[CH](O)[CH]1NC(C)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)CO[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)O)NC(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)COC1C(C(C=C(O1)C(=O)O)O)NC(=O)C |
