A1AXI
Summary
| Name: | (3S)-4-({(1S)-2-[(8-aminooctyl)amino]-1-cyclobutyl-2-oxoethyl}amino)-3-hydroxy-4-oxobutanoic acid |
| Formula: | C18 H33 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 371.472 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S)-4-({(1S)-2-[(8-aminooctyl)amino]-1-cyclobutyl-2-oxoethyl}amino)-3-hydroxy-4-oxobutanoic acid |
| OpenEye OEToolkits | 2.0.7 | (3~{S})-4-[[(1~{S})-2-(8-azanyloctylamino)-1-cyclobutyl-2-oxidanylidene-ethyl]amino]-3-oxidanyl-4-oxidanylidene-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NCCCCCCCCN)C1CCC1)C(O)CC(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C18H33N3O5/c19-10-5-3-1-2-4-6-11-20-18(26)16(13-8-7-9-13)21-17(25)14(22)12-15(23)24/h13-14,16,22H,1-12,19H2,(H,20,26)(H,21,25)(H,23,24)/t14-,16-/m0/s1 |
| InChIKey | InChI | 1.06 | DGPBSMLADVAZDL-HOCLYGCPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCCCCCCCCNC(=O)[C@@H](NC(=O)[C@@H](O)CC(O)=O)C1CCC1 |
| SMILES | CACTVS | 3.385 | NCCCCCCCCNC(=O)[CH](NC(=O)[CH](O)CC(O)=O)C1CCC1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1CC(C1)[C@@H](C(=O)NCCCCCCCCN)NC(=O)[C@H](CC(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1CC(C1)C(C(=O)NCCCCCCCCN)NC(=O)C(CC(=O)O)O |
