2SS
Summary
| Name: | (2S)-6-[[[2-(cyclobutylmethylcarbamoyl)phenyl]methyl-prop-2-enyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
| Formula: | C29 H34 N2 O7 |
| Formal charge: | 0 |
| Formula weight: | 522.589 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclobutylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
| OpenEye OEToolkits | 1.9.2 | (2S)-6-[[[2-(cyclobutylmethylcarbamoyl)phenyl]methyl-prop-2-enyl-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(NCC1CCC1)c2ccccc2CN(C/C=C)Cc4ccc3OC(COc3c4C(=O)O)CCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C29H34N2O7/c1-2-14-31(16-20-8-3-4-9-23(20)28(34)30-15-19-6-5-7-19)17-21-10-12-24-27(26(21)29(35)36)37-18-22(38-24)11-13-25(32)33/h2-4,8-10,12,19,22H,1,5-7,11,13-18H2,(H,30,34)(H,32,33)(H,35,36)/t22-/m0/s1 |
| InChIKey | InChI | 1.03 | RSUHSHHLBHNUAK-QFIPXVFZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CC[C@H]1COc2c(O1)ccc(CN(CC=C)Cc3ccccc3C(=O)NCC4CCC4)c2C(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)CC[CH]1COc2c(O1)ccc(CN(CC=C)Cc3ccccc3C(=O)NCC4CCC4)c2C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C=CCN(Cc1ccccc1C(=O)NCC2CCC2)Cc3ccc4c(c3C(=O)O)OC[C@@H](O4)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | C=CCN(Cc1ccccc1C(=O)NCC2CCC2)Cc3ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O |
