(3S,6S)-3-Isobutyl-6-Methylpiperazine-2,5-Dione
PubChem CID: 13879946
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| Compound Synonyms | 24676-83-3, (3S,6S)-3-Methyl-6-(2-methylpropyl)piperazine-2,5-dione, 2,5-Piperazinedione, 3-methyl-6-(2-methylpropyl)-, (3S,6S)-, ImDKP, (3S,6S)-3-isobutyl-6-methylpiperazine-2,5-dione, Cyclo(Leu-Ala), cyclo(L-Ala-L-Leu), cyclo(Ala-Leu), cyclo(alanyl-leucyl), cyclo(L-alanyl-L-leucyl), cyclo(L-leucyl-L-alanyl), CHEMBL1957401, DTXSID60551806, CHEBI:209939, AKOS006274386, CS-0961273, EN300-1478750, 817-364-9 |
|---|---|
| Topological Polar Surface Area | 58.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 226.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3S,6S)-3-methyl-6-(2-methylpropyl)piperazine-2,5-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C9H16N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DBJPZCJQDRPOME-BQBZGAKWSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -1.565 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.129 |
| Compound Name | (3S,6S)-3-Isobutyl-6-Methylpiperazine-2,5-Dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 184.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.121 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 184.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7763817999999998 |
| Inchi | InChI=1S/C9H16N2O2/c1-5(2)4-7-9(13)10-6(3)8(12)11-7/h5-7H,4H2,1-3H3,(H,10,13)(H,11,12)/t6-,7-/m0/s1 |
| Smiles | C[C@H]1C(=O)N[C@H](C(=O)N1)CC(C)C |
| 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