940
Summary
| Name: | (2S)-2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid |
| Formula: | C31 H38 N2 O6 S |
| Formal charge: | 0 |
| Formula weight: | 566.708 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[2-(3,4-dihydro-2~{H}-1,4-benzoxazin-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C31H38N2O6S/c1-17-9-10-21(15-18(17)2)26-19(3)25(22-11-12-24-23(16-22)32-13-14-38-24)27(20(4)28(26)33-40(8,36)37)29(30(34)35)39-31(5,6)7/h9-12,15-16,29,32-33H,13-14H2,1-8H3,(H,34,35)/t29-/m0/s1 |
| InChIKey | InChI | 1.03 | FNYNJPVNHSXBIJ-LJAQVGFWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(cc1C)c2c(C)c(c3ccc4OCCNc4c3)c([C@H](OC(C)(C)C)C(O)=O)c(C)c2N[S](C)(=O)=O |
| SMILES | CACTVS | 3.385 | Cc1ccc(cc1C)c2c(C)c(c3ccc4OCCNc4c3)c([CH](OC(C)(C)C)C(O)=O)c(C)c2N[S](C)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1C)c2c(c(c(c(c2NS(=O)(=O)C)C)[C@@H](C(=O)O)OC(C)(C)C)c3ccc4c(c3)NCCO4)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1C)c2c(c(c(c(c2NS(=O)(=O)C)C)C(C(=O)O)OC(C)(C)C)c3ccc4c(c3)NCCO4)C |
