SOO
Summary
| Name: | S-[2-[3-[[(2S)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (E)-oct-2-enethioate |
| Formula: | C19 H35 N2 O8 P S |
| Formal charge: | 0 |
| Formula weight: | 482.529 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (2E)-oct-2-enethioate |
| OpenEye OEToolkits | 1.6.1 | S-[2-[3-[[(2S)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (E)-oct-2-enethioate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)/C=C/CCCCC |
| SMILES_CANONICAL | CACTVS | 3.352 | CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O |
| SMILES | CACTVS | 3.352 | CCCCCC=CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCCCCC=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C19H35N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h8-9,17,24H,4-7,10-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/b9-8+/t17-/m1/s1 |
| InChIKey | InChI | 1.03 | OTEZXIWUZIHTBI-KBOKABMXSA-N |
