JRG
Summary
| Name: | N~2~-{[(1S)-1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine |
| Formula: | C19 H26 I N3 O6 S |
| Formal charge: | 0 |
| Formula weight: | 551.396 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-{[(1S)-1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine |
| OpenEye OEToolkits | 1.7.2 | (2S)-6-[(4-iodophenyl)carbonylamino]-2-[[(2S)-4-methylsulfanyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]carbamoylamino]hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(c1ccc(I)cc1)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)CCSC |
| InChI | InChI | 1.03 | InChI=1S/C19H26IN3O6S/c1-30-11-9-15(18(27)28)23-19(29)22-14(17(25)26)4-2-3-10-21-16(24)12-5-7-13(20)8-6-12/h5-8,14-15H,2-4,9-11H2,1H3,(H,21,24)(H,25,26)(H,27,28)(H2,22,23,29)/t14-,15-/m0/s1 |
| InChIKey | InChI | 1.03 | AWPLYTCEHNMVNJ-GJZGRUSLSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CSCC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.370 | CSCC[CH](NC(=O)N[CH](CCCCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CSCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCCCNC(=O)c1ccc(cc1)I)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | CSCCC(C(=O)O)NC(=O)NC(CCCCNC(=O)c1ccc(cc1)I)C(=O)O |
