868
Summary
| Name: | S-[2-[3-[[(2S)-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (2R)-2-azanylpropanethioate |
| Formula: | C14 H28 N3 O8 P S |
| Formal charge: | 0 |
| Formula weight: | 429.426 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{S}-[2-[3-[[(2~{S})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (2~{R})-2-azanylpropanethioate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C14H28N3O8PS/c1-9(15)13(21)27-7-6-16-10(18)4-5-17-12(20)11(19)14(2,3)8-25-26(22,23)24/h9,11,19H,4-8,15H2,1-3H3,(H,16,18)(H,17,20)(H2,22,23,24)/t9-,11-/m1/s1 |
| InChIKey | InChI | 1.03 | YOANCVNRLJJRIX-MWLCHTKSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](N)C(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](N)C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O)N |
