LL6
Summary
| Name: | (2~{S})-2-[[(2~{S})-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)-3-phenyl-propanoyl]amino]propanoic acid |
| Formula: | C20 H20 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 352.384 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[(2~{S})-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)-3-phenyl-propanoyl]amino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C20H20N2O4/c1-13(20(25)26)21-18(23)17(11-14-7-3-2-4-8-14)22-12-15-9-5-6-10-16(15)19(22)24/h2-10,13,17H,11-12H2,1H3,(H,21,23)(H,25,26)/t13-,17-/m0/s1 |
| InChIKey | InChI | 1.06 | UFEBTJRSHCOXAH-GUYCJALGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](NC(=O)[C@H](Cc1ccccc1)N2Cc3ccccc3C2=O)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](NC(=O)[CH](Cc1ccccc1)N2Cc3ccccc3C2=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccccc1)N2Cc3ccccc3C2=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(=O)O)NC(=O)C(Cc1ccccc1)N2Cc3ccccc3C2=O |
