2TZ
Summary
| Name: | [(2R,5R,6R)-4-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid |
| Formula: | C26 H31 Cl2 N O6 S |
| Formal charge: | 0 |
| Formula weight: | 556.498 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(2R,5R,6R)-4-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid |
| OpenEye OEToolkits | 1.7.6 | 2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-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)CS(=O)(=O)C(C)(C)C)CC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C26H31Cl2NO6S/c1-5-20(15-36(33,34)26(2,3)4)29-23(16-9-11-18(27)12-10-16)24(17-7-6-8-19(28)13-17)35-21(25(29)32)14-22(30)31/h6-13,20-21,23-24H,5,14-15H2,1-4H3,(H,30,31)/t20-,21+,23+,24+/m0/s1 |
| InChIKey | InChI | 1.03 | UQONPZNBMIQADI-XWVZOOPGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@H](C[S](=O)(=O)C(C)(C)C)N1[C@@H]([C@H](O[C@H](CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3 |
| SMILES | CACTVS | 3.385 | CC[CH](C[S](=O)(=O)C(C)(C)C)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](CS(=O)(=O)C(C)(C)C)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(CS(=O)(=O)C(C)(C)C)N1C(C(OC(C1=O)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)Cl |
