(3S,6S)-3-Isopropyl-6-methylpiperazine-2,5-dione
PubChem CID: 13783106
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| Compound Synonyms | 15136-26-2, (S,S)-3-Isopropyl-6-methylpiperazine-2,5-dione, (3S,6S)-3-Isopropyl-6-methylpiperazine-2,5-dione, (3S,6S)-3-methyl-6-propan-2-ylpiperazine-2,5-dione, 2,5-Piperazinedione, 3-methyl-6-(1-methylethyl)-, (3S,6S)-, Cyclo(alanylvaline), cyclo(alanyl-valyl), Cyclo(L-alanyl-L-valyl), CHEMBL4461757, SCHEMBL21831261, S563TD85H6, BS-31033, 3-isopropyl-6-methylpiperazine-2,5-dione, (3S,6S)-, (3S,6S)-3-Methyl-6-(1-methylethyl)-2,5-piperazinedione, (3S,6S)-3-methyl-6-(propan-2-yl)piperazine-2,5-dione, 2,5-Piperazinedione, 3-isopropyl-6-methyl-, (3S,6S)-, 2,5-Piperazinedione, 3-methyl-6-(1-methylethyl)-, (3S-cis)- |
|---|---|
| Topological Polar Surface Area | 58.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 213.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,6S)-3-methyl-6-propan-2-ylpiperazine-2,5-dione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Is Pains | False |
| Molecular Formula | C8H14N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ORLDMMKUTCCBSM-WDSKDSINSA-N |
| Fcsp3 | 0.75 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (3S,6S)-3-Isopropyl-6-methylpiperazine-2,5-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 170.106 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 170.106 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 170.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5286143999999997 |
| Inchi | InChI=1S/C8H14N2O2/c1-4(2)6-8(12)9-5(3)7(11)10-6/h4-6H,1-3H3,(H,9,12)(H,10,11)/t5-,6-/m0/s1 |
| Smiles | C[C@H]1C(=O)N[C@H](C(=O)N1)C(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eschweilera Coriacea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Panax Notoginseng (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Peltodon Longipes (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Podocarpus Elongata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Psammosilene Tunicoides (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Salvadora Persica (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Ulva Pertusa (Plant) Rel Props:Source_db:cmaup_ingredients