1C2
Summary
| Name: | 3(S)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER |
| Formula: | C16 H23 N3 O6 S |
| Formal charge: | 0 |
| Formula weight: | 385.435 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | [(3S)-2-(tert-butoxycarbonyl)-3-(methylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfamic acid |
| OpenEye OEToolkits | 1.5.0 | [(3S)-3-(methylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(O)Nc1ccc2c(c1)CN(C(=O)OC(C)(C)C)C(C(=O)NC)C2 |
| SMILES_CANONICAL | CACTVS | 3.341 | CNC(=O)[C@@H]1Cc2ccc(N[S](O)(=O)=O)cc2CN1C(=O)OC(C)(C)C |
| SMILES | CACTVS | 3.341 | CNC(=O)[CH]1Cc2ccc(N[S](O)(=O)=O)cc2CN1C(=O)OC(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)(C)OC(=O)N1Cc2cc(ccc2C[C@H]1C(=O)NC)NS(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)(C)OC(=O)N1Cc2cc(ccc2CC1C(=O)NC)NS(=O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C16H23N3O6S/c1-16(2,3)25-15(21)19-9-11-7-12(18-26(22,23)24)6-5-10(11)8-13(19)14(20)17-4/h5-7,13,18H,8-9H2,1-4H3,(H,17,20)(H,22,23,24)/t13-/m0/s1 |
| InChIKey | InChI | 1.03 | PPSSYXOFPICMQD-ZDUSSCGKSA-N |
