ChemFOnt: Showing chemical card for 2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid (CFc000226236)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:50:19 UTC

Chemfont ID

CFc000226236

Molecule Identification

Common Name

2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid

Definition

2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid, also known as cysteinylhomocysteine mixed disulfide, belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine 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-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoate	Generator
2-Amino-4-[(2-amino-2-carboxyethyl)disulphanyl]butanoate	Generator
2-Amino-4-[(2-amino-2-carboxyethyl)disulphanyl]butanoic acid	Generator
Cysteinylhomocysteine mixed disulfide, (R-(r,s))-isomer	HMDB
Cysteinylhomocysteine mixed disulfide	HMDB
Cys-homo-cys-mixed disulfide	HMDB
Cysteine-homocysteine mixed disulfide	HMDB
Homocysteine-cysteine mixed disulfide	HMDB

Chemical Formula

C₇H₁₄N₂O₄S₂

Average Molecular Weight

254.32

Monoisotopic Molecular Weight

254.039499287

IUPAC Name

2-amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid

Traditional Name

2-amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid

CAS Registry Number

Not Available

SMILES

NC(CCSSCC(N)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C7H14N2O4S2/c8-4(6(10)11)1-2-14-15-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)

InChI Key

YPWSLBHSMIKTPR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine 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

Cysteine and derivatives

Alternative Parents

Substituents

Cysteine or derivatives
Alpha-amino acid
Thia fatty acid
Dicarboxylic acid or derivatives
Fatty acid
Fatty acyl
Organic disulfide
Amino acid
Dialkyldisulfide
Sulfenyl compound
Carboxylic acid
Organic oxide
Organopnictogen compound
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Amine
Hydrocarbon derivative
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	8.92 g/L	ALOGPS
logP	-4.2	ALOGPS
logP	-5.6	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	1.57	ChemAxon
pKa (Strongest Basic)	9.63	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	126.64 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	59.63 m³·mol⁻¹	ChemAxon
Polarizability	24.85 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

HMDB0246700

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

167829

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

193401

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid (CFc000226236)

MOL for CFc000226236 (2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid)

3D MOL for CFc000226236 (2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid)

3D SDF for CFc000226236 (2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid)

3D-SDF for CFc000226236 (2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid)

PDB for CFc000226236 (2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid)

3D PDB for CFc000226236 (2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid)

SMILES for CFc000226236 (2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid)

INCHI for CFc000226236 (2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid)

Structure for CFc000226236 (2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid)

3D Structure for CFc000226236 (2-Amino-4-[(2-amino-2-carboxyethyl)disulfanyl]butanoic acid)