YBY
Summary
| Name: | N-{[(1S)-1-carboxy-2-(4-hydroxy-3-iodophenyl)ethyl]carbamoyl}-L-glutamic acid |
| Synonyms: | (S)-2-(3-((S)-1-carboxy-2-(4-hydroxy-3-iodophenyl)ethyl)ureido)pentanedioic acid |
| Formula: | C15 H17 I N2 O8 |
| Formal charge: | 0 |
| Formula weight: | 480.209 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-{[(1S)-1-carboxy-2-(4-hydroxy-3-iodophenyl)ethyl]carbamoyl}-L-glutamic acid |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[(2S)-1-hydroxy-3-(4-hydroxy-3-iodo-phenyl)-1-oxo-propan-2-yl]carbamoylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Ic1cc(ccc1O)CC(C(=O)O)NC(=O)NC(C(=O)O)CCC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)CC[C@H](NC(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.341 | OC(=O)CC[CH](NC(=O)N[CH](Cc1ccc(O)c(I)c1)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(c(cc1C[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)I)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(c(cc1CC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)I)O |
| InChI | InChI | 1.03 | InChI=1S/C15H17IN2O8/c16-8-5-7(1-3-11(8)19)6-10(14(24)25)18-15(26)17-9(13(22)23)2-4-12(20)21/h1,3,5,9-10,19H,2,4,6H2,(H,20,21)(H,22,23)(H,24,25)(H2,17,18,26)/t9-,10-/m0/s1 |
| InChIKey | InChI | 1.03 | GUNPTUQXZIVQBT-UWVGGRQHSA-N |
