SA2
Summary
| Name: | (3R)-4-[(4-CARBOXYBUTANOYL)OXY]-N-[(1E)-3-OXOPROP-1-EN-1-YL]-3-SULFINO-D-VALINE |
| Synonyms: | 4-AZA-5-CARBOXY-6-SULFENATE-6-METHYL-8-OXA-9-OXO-TRIS-2-TRANS-DECENEDIOIC ACID |
| Formula: | C13 H19 N O9 S |
| Formal charge: | 0 |
| Formula weight: | 365.356 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3R)-4-[(4-carboxybutanoyl)oxy]-N-[(1E)-3-oxoprop-1-en-1-yl]-3-sulfino-D-valine |
| OpenEye OEToolkits | 1.5.0 | (2S,3R)-4-(5-hydroxy-5-oxo-pentanoyl)oxy-3-methyl-2-[[(E)-3-oxoprop-1-enyl]amino]-3-sulfino-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OCC(S(=O)O)(C(C(=O)O)N\C=C\C=O)C)CCCC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@](COC(=O)CCCC(O)=O)([C@@H](N\C=C\C=O)C(O)=O)[S@@](O)=O |
| SMILES | CACTVS | 3.341 | C[C](COC(=O)CCCC(O)=O)([CH](NC=CC=O)C(O)=O)[S](O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@](COC(=O)CCCC(=O)O)([C@H](C(=O)O)N\C=C\C=O)[S@](=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(COC(=O)CCCC(=O)O)(C(C(=O)O)NC=CC=O)S(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C13H19NO9S/c1-13(24(21)22,11(12(19)20)14-6-3-7-15)8-23-10(18)5-2-4-9(16)17/h3,6-7,11,14H,2,4-5,8H2,1H3,(H,16,17)(H,19,20)(H,21,22)/b6-3+/t11-,13-/m0/s1 |
| InChIKey | InChI | 1.03 | ZLJAMSCQNNEARN-QDZHIHTESA-N |
