ChemFOnt: Showing chemical card for N-acetyl-L-2-aminoadipate(2-) (CFc000043127)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:46:02 UTC

Chemfont ID

CFc000043127

Molecule Identification

Common Name

N-acetyl-L-2-aminoadipate(2-)

Definition

N-acetyl-L-2-aminoadipate(2-) is also known as N-Acetyl-L-2-aminoadipic acid. N-acetyl-L-2-aminoadipate(2-) is considered to be soluble (in water) and acidic

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-Acetyl-L-2-aminoadipic acid(2-)	Generator
2-[(1-Hydroxyethylidene)amino]hexanedioate	HMDB
N(2)-Acetyl-L-aminoadipate	HMDB
N(2)-Acetyl-L-aminoadipic acid	HMDB
N-Acetyl-L-2-aminoadipate	HMDB
N-Acetyl-L-2-aminoadipate dianion	HMDB
N-Acetyl-L-2-aminoadipic acid	HMDB
N-Acetyl-L-2-aminoadipic acid dianion	HMDB

Chemical Formula

C₈H₁₃NO₅

Average Molecular Weight

203.194

Monoisotopic Molecular Weight

203.079372523

IUPAC Name

2-[(1-hydroxyethylidene)amino]hexanedioic acid

Traditional Name

2-[(1-hydroxyethylidene)amino]hexanedioic acid

CAS Registry Number

Not Available

SMILES

CC(O)=NC(CCCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C8H13NO5/c1-5(10)9-6(8(13)14)3-2-4-7(11)12/h6H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)

InChI Key

FTTGAAZKBNZDCZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Medium-chain fatty acid
Amino fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Fatty acid
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062715)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.14 g/L	ALOGPS
logP	-0.33	ALOGPS
logP	0.15	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.57	ChemAxon
pKa (Strongest Basic)	1.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	107.19 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	45.85 m³·mol⁻¹	ChemAxon
Polarizability	19.42 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0062715

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10382613

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13943174

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-acetyl-L-2-aminoadipate(2-) (CFc000043127)

MOL for CFc000043127 (N-acetyl-L-2-aminoadipate(2-))

3D MOL for CFc000043127 (N-acetyl-L-2-aminoadipate(2-))

3D SDF for CFc000043127 (N-acetyl-L-2-aminoadipate(2-))

3D-SDF for CFc000043127 (N-acetyl-L-2-aminoadipate(2-))

PDB for CFc000043127 (N-acetyl-L-2-aminoadipate(2-))

3D PDB for CFc000043127 (N-acetyl-L-2-aminoadipate(2-))

SMILES for CFc000043127 (N-acetyl-L-2-aminoadipate(2-))

INCHI for CFc000043127 (N-acetyl-L-2-aminoadipate(2-))

Structure for CFc000043127 (N-acetyl-L-2-aminoadipate(2-))

3D Structure for CFc000043127 (N-acetyl-L-2-aminoadipate(2-))