3S2
Summary
| Name: | [(2S,3R)-2-formyl-1-{[4-(methylamino)butyl]carbamoyl}pyrrolidin-3-yl]sulfamic acid |
| Formula: | C11 H22 N4 O5 S |
| Formal charge: | 0 |
| Formula weight: | 322.381 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(2S,3R)-2-formyl-1-{[4-(methylamino)butyl]carbamoyl}pyrrolidin-3-yl]sulfamic acid |
| OpenEye OEToolkits | 1.7.2 | [(2S,3R)-2-methanoyl-1-[4-(methylamino)butylcarbamoyl]pyrrolidin-3-yl]sulfamic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCCCCNC)N1C(C=O)C(NS(=O)(=O)O)CC1 |
| SMILES_CANONICAL | CACTVS | 3.370 | CNCCCCNC(=O)N1CC[C@@H](N[S](O)(=O)=O)[C@H]1C=O |
| SMILES | CACTVS | 3.370 | CNCCCCNC(=O)N1CC[CH](N[S](O)(=O)=O)[CH]1C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CNCCCCNC(=O)N1CC[C@H]([C@H]1C=O)NS(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | CNCCCCNC(=O)N1CCC(C1C=O)NS(=O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C11H22N4O5S/c1-12-5-2-3-6-13-11(17)15-7-4-9(10(15)8-16)14-21(18,19)20/h8-10,12,14H,2-7H2,1H3,(H,13,17)(H,18,19,20)/t9-,10-/m1/s1 |
| InChIKey | InChI | 1.03 | KICDPLXBZKSLNF-NXEZZACHSA-N |
