ChemFOnt: Showing chemical card for L-Glutamic acid 5-benzyl ester (CFc000230292)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:57:44 UTC

Chemfont ID

CFc000230292

Molecule Identification

Common Name

L-Glutamic acid 5-benzyl ester

Definition

2-amino-5-(benzyloxy)-5-oxopentanoic acid belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 2-amino-5-(benzyloxy)-5-oxopentanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-5-(benzyloxy)-5-oxopentanoate	Generator
L-Glutamate 5-benzyl ester	Generator
PBLG Polymer	MeSH
Poly(benzyl L-glutamate)	MeSH
Poly(gamma-benzyl-alpha-L-glutamate)	MeSH
Poly-gamma-benzyl-L-glutamate	MeSH

Chemical Formula

C₁₂H₁₅NO₄

Average Molecular Weight

237.255

Monoisotopic Molecular Weight

237.100107967

IUPAC Name

2-amino-5-(benzyloxy)-5-oxopentanoic acid

Traditional Name

2-amino-5-(benzyloxy)-5-oxopentanoic acid

CAS Registry Number

Not Available

SMILES

NC(CCC(=O)OCC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C12H15NO4/c13-10(12(15)16)6-7-11(14)17-8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,15,16)

InChI Key

BGGHCRNCRWQABU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamic acid and derivatives

Alternative Parents

Substituents

Glutamic acid or derivatives
Alpha-amino acid
Benzyloxycarbonyl
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Carboxylic acid ester
Amino acid
Carboxylic acid
Organic nitrogen compound
Organonitrogen compound
Primary aliphatic amine
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.8 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-1.3	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	1.94	ChemAxon
pKa (Strongest Basic)	9.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	89.62 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	60.67 m³·mol⁻¹	ChemAxon
Polarizability	24.55 Å³	ChemAxon
Number of Rings	1	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

HMDB0253012

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

86137

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

95441

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for L-Glutamic acid 5-benzyl ester (CFc000230292)

MOL for CFc000230292 (L-Glutamic acid 5-benzyl ester)

3D MOL for CFc000230292 (L-Glutamic acid 5-benzyl ester)

3D SDF for CFc000230292 (L-Glutamic acid 5-benzyl ester)

3D-SDF for CFc000230292 (L-Glutamic acid 5-benzyl ester)

PDB for CFc000230292 (L-Glutamic acid 5-benzyl ester)

3D PDB for CFc000230292 (L-Glutamic acid 5-benzyl ester)

SMILES for CFc000230292 (L-Glutamic acid 5-benzyl ester)

INCHI for CFc000230292 (L-Glutamic acid 5-benzyl ester)

Structure for CFc000230292 (L-Glutamic acid 5-benzyl ester)

3D Structure for CFc000230292 (L-Glutamic acid 5-benzyl ester)