B0T
Summary
| Name: | (2S)-6-[[[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
| Formula: | C26 H32 N2 O7 |
| Formal charge: | 0 |
| Formula weight: | 484.541 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-6-{[{2-[(2S)-butan-2-ylcarbamoyl]benzyl}(methyl)amino]methyl}-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
| OpenEye OEToolkits | 1.9.2 | (2S)-6-[[[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C)CC)c1ccccc1CN(C)Cc3ccc2OC(COc2c3C(=O)O)CCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C26H32N2O7/c1-4-16(2)27-25(31)20-8-6-5-7-17(20)13-28(3)14-18-9-11-21-24(23(18)26(32)33)34-15-19(35-21)10-12-22(29)30/h5-9,11,16,19H,4,10,12-15H2,1-3H3,(H,27,31)(H,29,30)(H,32,33)/t16-,19-/m0/s1 |
| InChIKey | InChI | 1.03 | AAXSGFNZEOGOMF-LPHOPBHVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)NC(=O)c1ccccc1CN(C)Cc2ccc3O[C@@H](CCC(O)=O)COc3c2C(O)=O |
| SMILES | CACTVS | 3.385 | CC[CH](C)NC(=O)c1ccccc1CN(C)Cc2ccc3O[CH](CCC(O)=O)COc3c2C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC[C@H](C)NC(=O)c1ccccc1CN(C)Cc2ccc3c(c2C(=O)O)OC[C@@H](O3)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCC(C)NC(=O)c1ccccc1CN(C)Cc2ccc3c(c2C(=O)O)OCC(O3)CCC(=O)O |
