precursor

Showing entry for cyclo(pro-val)

Identification

PhytoHub ID
PHUB002352
Name
cyclo(pro-val)
Systematic Name
(3S,8aS)-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
Synonyms
  • cyclo(L-Pro-L-Val)
  • cyclo(prolyl-valyl)
CAS Number
2854-40-2
Average Mass
196.25
Monoisotopic Mass
196.121177763
Chemical Formula
C10H16N2O2
IUPAC Name
3-(propan-2-yl)-octahydropyrrolo[1,2-a]pyrazine-1,4-dione
InChI Key
XLUAWXQORJEMBD-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H16N2O2/c1-6(2)8-10(14)12-5-3-4-7(12)9(13)11-8/h6-8H,3-5H2,1-2H3,(H,11,13)
SMILES
CC(C)C1NC(=O)C2CCCN2C1=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
9.31e+01 g/l
LogS (ALOGPS)
-0.32
LogP (ALOGPS)
-0.23
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
49.410000000000004
Refractivity
51.279500000000006
Polarizability
20.86393918944927
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.4925890179968997
pKa (strongest acidic)
11.368425178741195
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
N-containing compounds
Class
Miscellaneous N-containing compounds
Sub-class
Not Available

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
CocoaCocoa and cocoa products PublicationsShow
CoffeeCoffee and coffee products PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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