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 Phytohub

Food Sources

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

Back