Cyclo(isoleucyl-prolyl)
precursor
Showing entry for Cyclo(isoleucyl-prolyl)
Identification
- PhytoHub ID
- PHUB002402
- Name
- Cyclo(isoleucyl-prolyl)
- Systematic Name
- (3S,8aS)-3-[(2S)-butan-2-yl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
- Synonyms
- Cyclo L-Pro-L-Ile
- Cyclo L-Pro-L-Ile (Fr. 1-5)
- Cyclo(Ile-Pro-)
- cyclo(isoleucyl-prolyl)
- CAS Number
- Not Available
- Average Mass
- 210.277
- Monoisotopic Mass
- 210.136827828
- Chemical Formula
- C11H18N2O2
- IUPAC Name
- (3S,8aS)-3-[(2S)-butan-2-yl]-1-hydroxy-3H,4H,6H,7H,8H,8aH-pyrrolo[1,2-a]pyrazin-4-one
- InChI Key
- ZDACRNZBFJOLTC-CIUDSAMLSA-N
- InChI Identifier
InChI=1S/C11H18N2O2/c1-3-7(2)9-11(15)13-6-4-5-8(13)10(14)12-9/h7-9H,3-6H2,1-2H3,(H,12,14)/t7-,8-,9-/m0/s1
- SMILES
[H][C@](C)(CC)[C@]1([H])N=C(O)[C@]2([H])CCCN2C1=O
- Structure
Structure for Cyclo(isoleucyl-prolyl)
Calculated Properties
- Solubility (ALOGPS)
- 4.48e+00 g/l
- LogS (ALOGPS)
- -1.67
- LogP (ALOGPS)
- 0.86
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 2
- Polar Surface Area
- 52.9
- Refractivity
- 56.40220000000001
- Polarizability
- 22.60126450015337
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- 1.4871335101646586
- pKa (strongest acidic)
- 4.792985423959998
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 13654640
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Miscellaneous N-containing compounds
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Carboxylic acids and derivatives
- Super-class
- Organic acids and derivatives
- Sub-class
- Amino acids, peptides, and analogues
- Direct Parent Name
- Alpha amino acids and derivatives
- Alternative Parent Names
- ["2,5-dioxopiperazines", "Azacyclic compounds", "Carbonyl compounds", "Hydrocarbon derivatives", "Lactams", "N-alkylpiperazines", "Organic oxides", "Organonitrogen compounds", "Pyrrolidines", "Secondary carboxylic acid amides", "Tertiary carboxylic acid amides"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1,4-diazinane", "2,5-dioxopiperazine", "Aliphatic heteropolycyclic compound", "Alpha-amino acid or derivatives", "Azacycle", "Carbonyl group", "Carboxamide group", "Dioxopiperazine", "Hydrocarbon derivative", "Lactam", "N-alkylpiperazine", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Piperazine", "Pyrrolidine", "Secondary carboxylic acid amide", "Tertiary carboxylic acid amide"]
Spectra from Phytohub
Food Sources
No food source information available
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