OM2
Summary
| Name: | (R)-[2-[[(2S)-BUTAN-2-YL]CARBAMOYL]PHENYL]METHYL-[(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL]-METHYL-AZANIUM |
| Formula: | C22 H27 N2 O5 |
| Formal charge: | 1 |
| Formula weight: | 399.46 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [2-[[(2~{S})-butan-2-yl]carbamoyl]phenyl]methyl-[(4-carboxy-1,3-benzodioxol-5-yl)methyl]-methyl-azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H26N2O5/c1-4-14(2)23-21(25)17-8-6-5-7-15(17)11-24(3)12-16-9-10-18-20(29-13-28-18)19(16)22(26)27/h5-10,14H,4,11-13H2,1-3H3,(H,23,25)(H,26,27)/p+1/t14-/m0/s1 |
| InChIKey | InChI | 1.06 | LEXXIHURLIJXII-AWEZNQCLSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)NC(=O)c1ccccc1C[NH+](C)Cc2ccc3OCOc3c2C(O)=O |
| SMILES | CACTVS | 3.385 | CC[CH](C)NC(=O)c1ccccc1C[NH+](C)Cc2ccc3OCOc3c2C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H](C)NC(=O)c1ccccc1C[NH+](C)Cc2ccc3c(c2C(=O)O)OCO3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)NC(=O)c1ccccc1C[NH+](C)Cc2ccc3c(c2C(=O)O)OCO3 |
