2TW
Summary
| Name: | [(2R,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid |
| Formula: | C27 H31 Cl2 N O6 S |
| Formal charge: | 0 |
| Formula weight: | 568.509 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(2R,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid |
| OpenEye OEToolkits | 1.7.6 | 2-[(2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropyl-ethyl]-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(C4CC4)CS(=O)(=O)C(C)(C)C)CC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C27H31Cl2NO6S/c1-27(2,3)37(34,35)15-21(16-7-8-16)30-24(17-9-11-19(28)12-10-17)25(18-5-4-6-20(29)13-18)36-22(26(30)33)14-23(31)32/h4-6,9-13,16,21-22,24-25H,7-8,14-15H2,1-3H3,(H,31,32)/t21-,22-,24-,25-/m1/s1 |
| InChIKey | InChI | 1.03 | ZTMSSDQFJNEUNG-WMMXXEOUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)[S](=O)(=O)C[C@H](C1CC1)N2[C@@H]([C@H](O[C@H](CC(O)=O)C2=O)c3cccc(Cl)c3)c4ccc(Cl)cc4 |
| SMILES | CACTVS | 3.385 | CC(C)(C)[S](=O)(=O)C[CH](C1CC1)N2[CH]([CH](O[CH](CC(O)=O)C2=O)c3cccc(Cl)c3)c4ccc(Cl)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N2[C@@H]([C@H](O[C@@H](C2=O)CC(=O)O)c3cccc(c3)Cl)c4ccc(cc4)Cl |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(C)S(=O)(=O)CC(C1CC1)N2C(C(OC(C2=O)CC(=O)O)c3cccc(c3)Cl)c4ccc(cc4)Cl |
