ZMB
Summary
| Name: | methyl (2S)-3-[(2-acetamido-2-deoxy-beta-D-glucopyranosyl)oxy]-2-methylpropanoate |
| Formula: | C13 H23 N O8 |
| Formal charge: | 0 |
| Formula weight: | 321.324 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl (2S)-3-[(2-acetamido-2-deoxy-beta-D-glucopyranosyl)oxy]-2-methylpropanoate |
| OpenEye OEToolkits | 2.0.7 | methyl (2~{S})-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-methyl-propanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC)C(C)COC1OC(CO)C(O)C(O)C1NC(C)=O |
| InChI | InChI | 1.06 | InChI=1S/C13H23NO8/c1-6(12(19)20-3)5-21-13-9(14-7(2)16)11(18)10(17)8(4-15)22-13/h6,8-11,13,15,17-18H,4-5H2,1-3H3,(H,14,16)/t6-,8+,9+,10+,11+,13+/m0/s1 |
| InChIKey | InChI | 1.06 | LMSXTPOWCBFQKY-BCPRKZQJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)[C@@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O |
| SMILES | CACTVS | 3.385 | COC(=O)[CH](C)CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)C(=O)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(COC1C(C(C(C(O1)CO)O)O)NC(=O)C)C(=O)OC |
