X3J
Summary
| Name: | (2S)-2-{2-[(2-AMINOETHYL)AMINO]-2-OXOETHYL}-2-HYDROXYBUTANEDIOIC ACID |
| Synonyms: | 5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE |
| Formula: | C8 H14 N2 O6 |
| Formal charge: | 0 |
| Formula weight: | 234.207 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-2-{2-[(2-aminoethyl)amino]-2-oxoethyl}-2-hydroxybutanedioic acid |
| OpenEye OEToolkits | 1.6.1 | (2S)-2-[2-(2-aminoethylamino)-2-oxo-ethyl]-2-hydroxy-butanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CC(O)(C(=O)O)CC(=O)NCCN |
| SMILES_CANONICAL | CACTVS | 3.352 | NCCNC(=O)C[C@](O)(CC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.352 | NCCNC(=O)C[C](O)(CC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | C(CNC(=O)C[C@](CC(=O)O)(C(=O)O)O)N |
| SMILES | OpenEye OEToolkits | 1.6.1 | C(CNC(=O)CC(CC(=O)O)(C(=O)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C8H14N2O6/c9-1-2-10-5(11)3-8(16,7(14)15)4-6(12)13/h16H,1-4,9H2,(H,10,11)(H,12,13)(H,14,15)/t8-/m0/s1 |
| InChIKey | InChI | 1.03 | KQWWDTIPDRWKGZ-QMMMGPOBSA-N |
