A1BWT
Summary
| Name: | (3R)-4-({(2S)-1-[(5-acetamidopentyl)amino]-1-oxo-3-phenylpropan-2-yl}amino)-3-hydroxy-4-oxobutanoic acid |
| Formula: | C20 H29 N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 407.461 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3R)-4-({(2S)-1-[(5-acetamidopentyl)amino]-1-oxo-3-phenylpropan-2-yl}amino)-3-hydroxy-4-oxobutanoic acid |
| OpenEye OEToolkits | 3.1.0.0 | (3~{R})-4-[[(2~{S})-1-(5-acetamidopentylamino)-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-oxidanyl-4-oxidanylidene-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)CC(O)C(=O)NC(Cc1ccccc1)C(=O)NCCCCCNC(C)=O |
| InChI | InChI | 1.06 | InChI=1S/C20H29N3O6/c1-14(24)21-10-6-3-7-11-22-19(28)16(12-15-8-4-2-5-9-15)23-20(29)17(25)13-18(26)27/h2,4-5,8-9,16-17,25H,3,6-7,10-13H2,1H3,(H,21,24)(H,22,28)(H,23,29)(H,26,27)/t16-,17+/m0/s1 |
| InChIKey | InChI | 1.06 | DEIZDXKQOQMCEV-DLBZAZTESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)NCCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](O)CC(O)=O |
| SMILES | CACTVS | 3.385 | CC(=O)NCCCCCNC(=O)[CH](Cc1ccccc1)NC(=O)[CH](O)CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(=O)NCCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(=O)NCCCCCNC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)O |
