metabolite

Showing entry for Asparaginyl valine

Identification

PhytoHub ID
PHUB002392
Name
Asparaginyl valine
Systematic Name
2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoic acid
Synonyms
  • Asn-Val
  • Asp-Val
  • asparaginylvaline
  • asparagylvaline
CAS Number
Not Available
Average Mass
231.252
Monoisotopic Mass
231.121906039
Chemical Formula
C9H17N3O4
IUPAC Name
2-{[2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-3-methylbutanoic acid
InChI Key
KWBQPGIYEZKDEG-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H17N3O4/c1-4(2)7(9(15)16)12-8(14)5(10)3-6(11)13/h4-5,7H,3,10H2,1-2H3,(H2,11,13)(H,12,14)(H,15,16)
SMILES
CC(C)C(N=C(O)C(N)CC(O)=N)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
7.64e-01 g/l
LogS (ALOGPS)
-2.48
LogP (ALOGPS)
-2.94
Hydrogen Acceptors
7
Hydrogen Donors
5
Rotatable Bond Count
6
Polar Surface Area
139.99
Refractivity
66.10620000000002
Polarizability
23.066829096040912
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
13.069512363713935
pKa (strongest acidic)
-1.019142300397396
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
N-containing compound metabolites
Class
Amino acid metabolites
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

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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