YC2
Summary
| Name: | N-{[(1S)-1-carboxy-5-{[(4-iodophenyl)carbonyl]amino}pentyl]carbamoyl}-L-glutamic acid |
| Synonyms: | (S)-2-(3-((S)-1-carboxy-(4-iodobenzamido)pentyl)ureido)pentanedioic acid |
| Formula: | C19 H24 I N3 O8 |
| Formal charge: | 0 |
| Formula weight: | 549.314 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-{[(1S)-1-carboxy-5-{[(4-iodophenyl)carbonyl]amino}pentyl]carbamoyl}-L-glutamic acid |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[(2S)-1-hydroxy-6-[(4-iodophenyl)carbonylamino]-1-oxo-hexan-2-yl]carbamoylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(c1ccc(I)cc1)NCCCCC(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](CCCCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.341 | OC(=O)CC[CH](NC(=O)N[CH](CCCCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)I |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C(=O)NCCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)I |
| InChI | InChI | 1.03 | InChI=1S/C19H24IN3O8/c20-12-6-4-11(5-7-12)16(26)21-10-2-1-3-13(17(27)28)22-19(31)23-14(18(29)30)8-9-15(24)25/h4-7,13-14H,1-3,8-10H2,(H,21,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t13-,14-/m0/s1 |
| InChIKey | InChI | 1.03 | ROXRILBFJQYPNZ-KBPBESRZSA-N |
