2QS
Summary
| Name: | (2S)-2-[({(1S)-1-carboxy-2-[(2S)-oxiran-2-yl]ethyl}carbamoyl)amino]-6-[(4-iodobenzoyl)amino]hexanoic acid (non-preferred name) |
| Formula: | C19 H24 I N3 O7 |
| Formal charge: | 0 |
| Formula weight: | 533.314 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-[({(1S)-1-carboxy-2-[(2S)-oxiran-2-yl]ethyl}carbamoyl)amino]-6-[(4-iodobenzoyl)amino]hexanoic acid (non-preferred name) |
| OpenEye OEToolkits | 1.7.6 | (2S)-6-[(4-iodophenyl)carbonylamino]-2-[[(2S)-1-oxidanyl-1-oxidanylidene-3-[(2S)-oxiran-2-yl]propan-2-yl]carbamoylamino]hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)O)CC1OC1)NC(C(=O)O)CCCCNC(=O)c2ccc(I)cc2 |
| InChI | InChI | 1.03 | InChI=1S/C19H24IN3O7/c20-12-6-4-11(5-7-12)16(24)21-8-2-1-3-14(17(25)26)22-19(29)23-15(18(27)28)9-13-10-30-13/h4-7,13-15H,1-3,8-10H2,(H,21,24)(H,25,26)(H,27,28)(H2,22,23,29)/t13-,14-,15-/m0/s1 |
| InChIKey | InChI | 1.03 | JIMADGCYCYENTN-KKUMJFAQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[C@@H](C[C@H]2CO2)C(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)[CH](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[CH](C[CH]2CO2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1C(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](C[C@H]2CO2)C(=O)O)I |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1C(=O)NCCCCC(C(=O)O)NC(=O)NC(CC2CO2)C(=O)O)I |
