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(3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione

PubChem CID: 15550385

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Compound Synonyms cyclo(L-Tyr-L-Leu), Cis-Cyclo(Leucyl-Tyrosyl), Cyclo-(l-leucyl-l-tyrosyl), cyclo(l-leucinyl-l-tyrosinyl), CHEMBL190207, GENSLUDVKWKQMX-STQMWFEESA-N, F97474, 3-(4-Hydroxybenzyl)-6-isobutyl-2,5-piperazinedione #, (3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione, 15266-87-2
Topological Polar Surface Area 78.4
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 20.0
Isotope Atom Count 0.0
Molecular Complexity 362.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id P07384
Iupac Name (3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione
Prediction Hob 1.0
Xlogp 2.0
Molecular Formula C15H20N2O3
Prediction Swissadme 1.0
Inchi Key GENSLUDVKWKQMX-STQMWFEESA-N
Fcsp3 0.4666666666666667
Logs -2.649
Rotatable Bond Count 4.0
Logd 2.652
Compound Name (3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione
Prediction Hob Swissadme 1.0
Exact Mass 276.147
Formal Charge 0.0
Monoisotopic Mass 276.147
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 276.33
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -3.2122832000000003
Inchi InChI=1S/C15H20N2O3/c1-9(2)7-12-14(19)17-13(15(20)16-12)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8H2,1-2H3,(H,16,20)(H,17,19)/t12-,13-/m0/s1
Smiles CC(C)C[C@H]1C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O
Nring 2.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Eurycoma Sp (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Sp (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Isatis Costata (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Panax Ginseng (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Panax Innovans (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Panax Japonicus (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Panax Notoginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Panax Papyrifer (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Panax Pseudo (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Panax Pseudoginseng (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Panax Quinquefolius (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Panax Schinseng (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Panax Sikkimensis (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Panax Spinosus (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Panax Stipuleanatus (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Pterocaulon Sp (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Rheum Sp (Plant) Rel Props:Reference:
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