XX5
Summary
| Name: | (S,S)-2-{1-CARBOXY-2-[3-(3,5-DICHLORO-BENZYL)-3H-IMIDAZOL-4-YL]-ETHYLAMINO}-4-METHYL-PENTANOIC ACID |
| Synonyms: | MLN-4760 |
| Formula: | C19 H23 Cl2 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 428.31 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(1S)-1-carboxy-3-methylbutyl]-3-(3,5-dichlorobenzyl)-L-histidine |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[(2S)-3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-hydroxy-1-oxo-propan-2-yl]amino]-4-methyl-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(NC(C(=O)O)Cc1cncn1Cc2cc(Cl)cc(Cl)c2)CC(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)C[C@H](N[C@@H](Cc1cncn1Cc2cc(Cl)cc(Cl)c2)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.341 | CC(C)C[CH](N[CH](Cc1cncn1Cc2cc(Cl)cc(Cl)c2)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)C[C@@H](C(=O)O)N[C@@H](Cc1cncn1Cc2cc(cc(c2)Cl)Cl)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)CC(C(=O)O)NC(Cc1cncn1Cc2cc(cc(c2)Cl)Cl)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C19H23Cl2N3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)/t16-,17-/m0/s1 |
| InChIKey | InChI | 1.03 | NTCCRGGIJNDEAB-IRXDYDNUSA-N |
