PhytoHub: Showing entry for Cyclo(pro-phe)

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

External Links

No external links

Taxonomy as Food Phytochemical

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

Spectra from Phytohub

	Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Food Sources

	Name	Group
	Coffee	Coffee and coffee products	Publications	Show

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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Showing entry for Cyclo(pro-phe)