(3xi,6xi)-Cyclo(alanylvalyl)
PubChem CID: 139895
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| Compound Synonyms | (3xi,6xi)-Cyclo(alanylvalyl), 3-Isopropyl-6-methyl-2,5-dioxopiperazine, Cyclo(Ala-Val), 3-methyl-6-propan-2-ylpiperazine-2,5-dione, SCHEMBL16431637, DTXSID50934240, CHEBI:186810, ORLDMMKUTCCBSM-UHFFFAOYSA-N, AKOS012403655, SB45046, 2,5-dioxo-3-isopropyl-6-methylpiperazine, 3-Isopropyl-6-methyl-2,5-piperazinedione #, 3-methyl-6-(propan-2-yl)piperazine-2,5-dione, 3-ISOPROPYL-6-METHYLPIPERAZINE-2,5-DIONE, 2,5-Piperazinedione, 3-methyl-6-(1-methylethyl)-, 3-Methyl-6-(propan-2-yl)-3,6-dihydropyrazine-2,5-diol |
|---|---|
| Topological Polar Surface Area | 58.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 12.0 |
| Description | Isolated from roasted cocoa. (3xi,6xi)-Cyclo(alanylvalyl) is found in cocoa and cocoa products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 213.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 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-UHFFFAOYSA-N |
| Fcsp3 | 0.75 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (3xi,6xi)-Cyclo(alanylvalyl) |
| 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 | -1.1191143999999997 |
| 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) |
| Smiles | CC1C(=O)NC(C(=O)N1)C(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Psammosilene Tunicoides (Plant) Rel Props:Source_db:cmaup_ingredients