2AW
Summary
| Name: | 6-({(2R,3S)-3-carboxy-2-methyl-3-[(3-oxopropyl)amino]-2-sulfinopropyl}oxy)-6-oxohexanoic acid |
| Formula: | C14 H23 N O9 S |
| Formal charge: | 0 |
| Formula weight: | 381.399 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-({(2R,3S)-3-carboxy-2-methyl-3-[(3-oxopropyl)amino]-2-sulfinopropyl}oxy)-6-oxohexanoic acid |
| OpenEye OEToolkits | 1.7.6 | 6-[(2R,3S)-2-methyl-4-oxidanyl-4-oxidanylidene-3-(3-oxidanylidenepropylamino)-2-sulfino-butoxy]-6-oxidanylidene-hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OCC(S(=O)O)(C(C(=O)O)NCCC=O)C)CCCCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C14H23NO9S/c1-14(25(22)23,12(13(20)21)15-7-4-8-16)9-24-11(19)6-3-2-5-10(17)18/h8,12,15H,2-7,9H2,1H3,(H,17,18)(H,20,21)(H,22,23)/t12-,14-/m0/s1 |
| InChIKey | InChI | 1.03 | XJDMDWLRMVEPAR-JSGCOSHPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@](COC(=O)CCCCC(O)=O)([C@@H](NCCC=O)C(O)=O)[S](O)=O |
| SMILES | CACTVS | 3.385 | C[C](COC(=O)CCCCC(O)=O)([CH](NCCC=O)C(O)=O)[S](O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@](COC(=O)CCCCC(=O)O)([C@H](C(=O)O)NCCC=O)S(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(COC(=O)CCCCC(=O)O)(C(C(=O)O)NCCC=O)S(=O)O |
