ChemFOnt: Showing chemical card for N5-Acetyl-N2-gamma-L-glutamyl-L-ornithine (CFc000020317)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:11:39 UTC

Chemfont ID

CFc000020317

Molecule Identification

Common Name

N5-Acetyl-N2-gamma-L-glutamyl-L-ornithine

Definition

N5-Acetyl-N2-gamma-L-glutamyl-L-ornithine is found in pulses. N5-Acetyl-N2-gamma-L-glutamyl-L-ornithine is a constituent of the seeds of green gram (Vigna radiata).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N5-Acetyl-N2-g-L-glutamyl-L-ornithine	Generator
N5-Acetyl-N2-γ-L-glutamyl-L-ornithine	Generator

Chemical Formula

C₁₂H₂₁N₃O₆

Average Molecular Weight

303.3116

Monoisotopic Molecular Weight

303.143035419

IUPAC Name

(2R)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-5-[(1-hydroxyethylidene)amino]pentanoic acid

Traditional Name

(2R)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-5-[(1-hydroxyethylidene)amino]pentanoic acid

CAS Registry Number

102148-92-5

SMILES

[H][C@@](N)(CCC(O)=N[C@]([H])(CCCN=C(C)O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C12H21N3O6/c1-7(16)14-6-2-3-9(12(20)21)15-10(17)5-4-8(13)11(18)19/h8-9H,2-6,13H2,1H3,(H,14,16)(H,15,17)(H,18,19)(H,20,21)/t8-,9-/m1/s1

InChI Key

JAAJGIIASALJIT-RKDXNWHRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Gamma-glutamyl alpha-amino acid
Glutamine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
D-alpha-amino acid
Alpha-amino acid or derivatives
Alpha-amino acid
Fatty acyl
Fatty acid
N-acyl-amine
Fatty amide
Dicarboxylic acid or derivatives
Acetamide
Amino acid
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039423)
Cytoplasm (HMDB: HMDB0039423)

Source

Exogenous

Exogenous (HMDB: HMDB0039423)

Food

Pulse

Pulses (FooDB: FOOD00867)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.36 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-4.2	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	1.95	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	165.8 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	71.78 m³·mol⁻¹	ChemAxon
Polarizability	30.17 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019016

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N5-Acetyl-N2-gamma-L-glutamyl-L-ornithine (CFc000020317)

MOL for CFc000020317 (N5-Acetyl-N2-gamma-L-glutamyl-L-ornithine)

3D MOL for CFc000020317 (N5-Acetyl-N2-gamma-L-glutamyl-L-ornithine)

3D SDF for CFc000020317 (N5-Acetyl-N2-gamma-L-glutamyl-L-ornithine)

3D-SDF for CFc000020317 (N5-Acetyl-N2-gamma-L-glutamyl-L-ornithine)

PDB for CFc000020317 (N5-Acetyl-N2-gamma-L-glutamyl-L-ornithine)

3D PDB for CFc000020317 (N5-Acetyl-N2-gamma-L-glutamyl-L-ornithine)

SMILES for CFc000020317 (N5-Acetyl-N2-gamma-L-glutamyl-L-ornithine)

INCHI for CFc000020317 (N5-Acetyl-N2-gamma-L-glutamyl-L-ornithine)

Structure for CFc000020317 (N5-Acetyl-N2-gamma-L-glutamyl-L-ornithine)

3D Structure for CFc000020317 (N5-Acetyl-N2-gamma-L-glutamyl-L-ornithine)