3FS
Summary
| Name: | N-[(3,5-dichlorophenyl)acetyl]-L-threonyl-N-[(2Z)-2-iminoethyl]glycinamide |
| Formula: | C16 H20 Cl2 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 403.26 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(3,5-dichlorophenyl)acetyl]-L-threonyl-N-[(2Z)-2-iminoethyl]glycinamide |
| OpenEye OEToolkits | 1.7.6 | (2S,3R)-N-[2-(2-azanylideneethylamino)-2-oxidanylidene-ethyl]-2-[2-[3,5-bis(chloranyl)phenyl]ethanoylamino]-3-oxidanyl-butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1cc(cc(Cl)c1)CC(=O)NC(C(=O)NCC(=O)NCC=[N@H])C(O)C |
| InChI | InChI | 1.03 | InChI=1S/C16H20Cl2N4O4/c1-9(23)15(16(26)21-8-14(25)20-3-2-19)22-13(24)6-10-4-11(17)7-12(18)5-10/h2,4-5,7,9,15,19,23H,3,6,8H2,1H3,(H,20,25)(H,21,26)(H,22,24)/b19-2-/t9-,15+/m1/s1 |
| InChIKey | InChI | 1.03 | MDMRSQQSLSAMBM-QMIWAGOPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)[C@H](NC(=O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCC(=O)NCC=N |
| SMILES | CACTVS | 3.385 | C[CH](O)[CH](NC(=O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCC(=O)NCC=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [H]/N=C\CNC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)Cc1cc(cc(c1)Cl)Cl |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C(C(=O)NCC(=O)NCC=N)NC(=O)Cc1cc(cc(c1)Cl)Cl)O |
