ChemFOnt: Showing chemical card for 2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid (CFc000226901)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:51:32 UTC

Chemfont ID

CFc000226901

Molecule Identification

Common Name

2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid

Definition

2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid, also known as ADR 925 or icrf-198, belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Based on a literature review very few articles have been published on 2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetate	Generator
ADR 925	HMDB
ADR-925	HMDB
ICRF 198, (+-)-isomer	HMDB
ICRF-198	HMDB
N,N'-((1S)-1-methyl-1,2-ethanediyl)-bis(N-(2-amino-2-oxoethyl))glycine	HMDB

Chemical Formula

C₁₁H₂₀N₄O₆

Average Molecular Weight

304.303

Monoisotopic Molecular Weight

304.13828438

IUPAC Name

2-[(carbamoylmethyl)({1-[(carbamoylmethyl)(carboxymethyl)amino]propan-2-yl})amino]acetic acid

Traditional Name

[(carbamoylmethyl)({1-[(carbamoylmethyl)(carboxymethyl)amino]propan-2-yl})amino]acetic acid

CAS Registry Number

Not Available

SMILES

CC(CN(CC(N)=O)CC(O)=O)N(CC(N)=O)CC(O)=O

InChI Identifier

InChI=1S/C11H20N4O6/c1-7(15(4-9(13)17)6-11(20)21)2-14(3-8(12)16)5-10(18)19/h7H,2-6H2,1H3,(H2,12,16)(H2,13,17)(H,18,19)(H,20,21)

InChI Key

YXWHFCSUHVBWFG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
Alpha-amino acid
Dicarboxylic acid or derivatives
Amino acid
Tertiary aliphatic amine
Tertiary amine
Primary carboxylic acid amide
Carboxamide group
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	10.1 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-5.5	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	3.9	ChemAxon
pKa (Strongest Basic)	2.97	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	167.26 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	70.41 m³·mol⁻¹	ChemAxon
Polarizability	28.54 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

HMDB0247365

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

112425

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

126521

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid (CFc000226901)

MOL for CFc000226901 (2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid)

3D MOL for CFc000226901 (2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid)

3D SDF for CFc000226901 (2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid)

3D-SDF for CFc000226901 (2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid)

PDB for CFc000226901 (2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid)

3D PDB for CFc000226901 (2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid)

SMILES for CFc000226901 (2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid)

INCHI for CFc000226901 (2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid)

Structure for CFc000226901 (2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid)

3D Structure for CFc000226901 (2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid)