precursor

Showing entry for Cyclo(pro-phe)

Identification

PhytoHub ID
PHUB002525
Name
Cyclo(pro-phe)
Systematic Name
Not Available
Synonyms
  • 3-Benzylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione
  • Cyclo(phenylalanylprolyl)
  • Hexahydro-3-(phenylmethyl)pyrrolo[1,2-a]pyrazine-1,4-dione
  • Phenylalanylproline anhydride
CAS Number
14705-60-3
Average Mass
244.294
Monoisotopic Mass
244.121177763
Chemical Formula
C14H16N2O2
IUPAC Name
3-benzyl-octahydropyrrolo[1,2-a]pyrazine-1,4-dione
InChI Key
QZBUWPVZSXDWSB-UHFFFAOYNA-N
InChI Identifier
InChI=1/C14H16N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,17)
SMILES
O=C1NC(CC2=CC=CC=C2)C(=O)N2CCCC12
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.92e+00 g/l
LogS (ALOGPS)
-1.92
LogP (ALOGPS)
0.60
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
49.410000000000004
Refractivity
66.90290000000002
Polarizability
24.95394565627125
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.042930894130713
pKa (strongest acidic)
11.28093034444007
Number of Rings
3
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
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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