metabolite

Showing entry for N-carbamoyl-2-amino-2-(4-hydroxyphenyl) acetic acid

Identification

PhytoHub ID
PHUB002393
Name
N-carbamoyl-2-amino-2-(4-hydroxyphenyl) acetic acid
Systematic Name
2-(carbamoylamino)-2-(4-hydroxyphenyl)acetic acid
Synonyms
  • 2-(carbamoylamino)-2-(4-hydroxyphenyl)acetic acid
  • alpha-((aminocarbonyl)amino)-4-hydroxy-
  • Benzeneacetic acid
  • N-carbamoyl-2-(p-hydroxyphenyl)glycine
  • p-hydroxyphenylhydantoic acid
CAS Number
72500-37-9
Average Mass
210.189
Monoisotopic Mass
210.06405681
Chemical Formula
C9H10N2O4
IUPAC Name
2-[(C-hydroxycarbonimidoyl)amino]-2-(4-hydroxyphenyl)acetic acid
InChI Key
GSHIDXLOTQDUAV-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H10N2O4/c10-9(15)11-7(8(13)14)5-1-3-6(12)4-2-5/h1-4,7,12H,(H,13,14)(H3,10,11,15)
SMILES
OC(=N)NC(C(O)=O)C1=CC=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.37e-01 g/l
LogS (ALOGPS)
-2.68
LogP (ALOGPS)
0.14
Hydrogen Acceptors
6
Hydrogen Donors
5
Rotatable Bond Count
3
Polar Surface Area
113.64000000000001
Refractivity
61.3993
Polarizability
19.40656889940241
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
14.089786630165063
pKa (strongest acidic)
-1.3930752769571533
Number of Rings
1
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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