(3S,6S)-3-(hydroxymethyl)-6-(2-methylpropyl)piperazine-2,5-dione
PubChem CID: 57396597
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| Compound Synonyms | CHEMBL1957405 |
|---|---|
| Topological Polar Surface Area | 78.4 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 240.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3S,6S)-3-(hydroxymethyl)-6-(2-methylpropyl)piperazine-2,5-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C9H16N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ANLAGVXTPHOKLD-BQBZGAKWSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -1.392 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.121 |
| Compound Name | (3S,6S)-3-(hydroxymethyl)-6-(2-methylpropyl)piperazine-2,5-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 200.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 200.116 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 200.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4945756000000001 |
| Inchi | InChI=1S/C9H16N2O3/c1-5(2)3-6-8(13)11-7(4-12)9(14)10-6/h5-7,12H,3-4H2,1-2H3,(H,10,14)(H,11,13)/t6-,7-/m0/s1 |
| Smiles | CC(C)C[C@H]1C(=O)N[C@H](C(=O)N1)CO |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Notoginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all