1MY
Summary
Name: | {(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-hydroxybutan-2-yl]-3-oxomorpholin-2-yl}acetic acid |
Formula: | C22 H23 Cl2 N O5 |
Formal charge: | 0 |
Formula weight: | 452.328 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | {(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-hydroxybutan-2-yl]-3-oxomorpholin-2-yl}acetic acid |
OpenEye OEToolkits | 1.7.6 | 2-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-oxidanylbutan-2-yl]-3-oxidanylidene-morpholin-2-yl]ethanoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Clc1cccc(c1)C3OC(C(=O)N(C3c2ccc(Cl)cc2)C(CC)CO)CC(=O)O |
InChI | InChI | 1.03 | InChI=1S/C22H23Cl2NO5/c1-2-17(12-26)25-20(13-6-8-15(23)9-7-13)21(14-4-3-5-16(24)10-14)30-18(22(25)29)11-19(27)28/h3-10,17-18,20-21,26H,2,11-12H2,1H3,(H,27,28)/t17-,18-,20+,21-/m0/s1 |
InChIKey | InChI | 1.03 | GOJFTLJDUNFYCJ-MMKMLUHNSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CC[C@@H](CO)N1[C@@H]([C@@H](O[C@@H](CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3 |
SMILES | CACTVS | 3.370 | CC[CH](CO)N1[CH]([CH](O[CH](CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@@H](CO)N1[C@@H]([C@@H](O[C@H](C1=O)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)Cl |
SMILES | OpenEye OEToolkits | 1.7.6 | CCC(CO)N1C(C(OC(C1=O)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)Cl |