NFW
Summary
| Name: | (2S)-6-[[[2-(furan-2-ylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
| Formula: | C27 H28 N2 O8 |
| Formal charge: | 0 |
| Formula weight: | 508.52 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-(2-carboxyethyl)-6-{[{2-[(furan-2-ylmethyl)carbamoyl]benzyl}(methyl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
| OpenEye OEToolkits | 1.9.2 | (2S)-6-[[[2-(furan-2-ylmethylcarbamoyl)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(NCc1occc1)c2ccccc2CN(Cc4ccc3OC(CCC(=O)O)COc3c4C(=O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C27H28N2O8/c1-29(14-17-5-2-3-7-21(17)26(32)28-13-19-6-4-12-35-19)15-18-8-10-22-25(24(18)27(33)34)36-16-20(37-22)9-11-23(30)31/h2-8,10,12,20H,9,11,13-16H2,1H3,(H,28,32)(H,30,31)(H,33,34)/t20-/m0/s1 |
| InChIKey | InChI | 1.03 | AXAHDWKRRRPCME-FQEVSTJZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(Cc1ccccc1C(=O)NCc2occc2)Cc3ccc4O[C@@H](CCC(O)=O)COc4c3C(O)=O |
| SMILES | CACTVS | 3.385 | CN(Cc1ccccc1C(=O)NCc2occc2)Cc3ccc4O[CH](CCC(O)=O)COc4c3C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CN(Cc1ccccc1C(=O)NCc2ccco2)Cc3ccc4c(c3C(=O)O)OC[C@@H](O4)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CN(Cc1ccccc1C(=O)NCc2ccco2)Cc3ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O |
