A1IVX
Summary
| Name: | (3~{S},4~{R},5~{R},6~{R})-4-acetamido-3-azanyl-6-(butanoylamino)-5-pentan-3-yloxy-cyclohexene-1-carboxylic acid |
| Formula: | C18 H31 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 369.456 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{S},4~{R},5~{R},6~{R})-4-acetamido-3-azanyl-6-(butanoylamino)-5-pentan-3-yloxy-cyclohexene-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C18H31N3O5/c1-5-8-14(23)21-15-12(18(24)25)9-13(19)16(20-10(4)22)17(15)26-11(6-2)7-3/h9,11,13,15-17H,5-8,19H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/t13-,15+,16+,17+/m0/s1 |
| InChIKey | InChI | 1.06 | ZAHHUKWVCWBVLE-RKTXRCNFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCC(=O)N[C@H]1[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C=C1C(O)=O |
| SMILES | CACTVS | 3.385 | CCCC(=O)N[CH]1[CH](OC(CC)CC)[CH](NC(C)=O)[CH](N)C=C1C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCC(=O)N[C@H]1[C@H]([C@@H]([C@H](C=C1C(=O)O)N)NC(=O)C)OC(CC)CC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCC(=O)NC1C(C(C(C=C1C(=O)O)N)NC(=O)C)OC(CC)CC |
