D0T
Summary
| Name: | (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[methyl-[[2-[(phenylmethyl)carbamoyl]phenyl]methyl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
| Formula: | C29 H30 N2 O7 |
| Formal charge: | 0 |
| Formula weight: | 518.558 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-6-({[2-(benzylcarbamoyl)benzyl](methyl)amino}methyl)-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[methyl-[[2-[(phenylmethyl)carbamoyl]phenyl]methyl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCc1ccccc1)c2ccccc2CN(C)Cc4ccc3OC(COc3c4C(=O)O)CCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C29H30N2O7/c1-31(16-20-9-5-6-10-23(20)28(34)30-15-19-7-3-2-4-8-19)17-21-11-13-24-27(26(21)29(35)36)37-18-22(38-24)12-14-25(32)33/h2-11,13,22H,12,14-18H2,1H3,(H,30,34)(H,32,33)(H,35,36)/t22-/m0/s1 |
| InChIKey | InChI | 1.03 | RDFKANMJCXGBBA-QFIPXVFZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(Cc1ccccc1C(=O)NCc2ccccc2)Cc3ccc4O[C@@H](CCC(O)=O)COc4c3C(O)=O |
| SMILES | CACTVS | 3.385 | CN(Cc1ccccc1C(=O)NCc2ccccc2)Cc3ccc4O[CH](CCC(O)=O)COc4c3C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CN(Cc1ccccc1C(=O)NCc2ccccc2)Cc3ccc4c(c3C(=O)O)OC[C@@H](O4)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CN(Cc1ccccc1C(=O)NCc2ccccc2)Cc3ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O |
