ChemFOnt: Showing chemical card for 2-Amino-3-[[(2R)-2-carboxy-2-(diacetylamino)ethyl]disulfanyl]propanoic acid (CFc000237102)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:11 UTC

Chemfont ID

CFc000237102

Molecule Identification

Common Name

2-Amino-3-[[(2R)-2-carboxy-2-(diacetylamino)ethyl]disulfanyl]propanoic acid

Definition

2-Amino-3-[[(2R)-2-carboxy-2-(diacetylamino)ethyl]disulfanyl]propanoic acid, also known as 2-(N-acetylacetamido)-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoate, 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. Based on a literature review very few articles have been published on 2-Amino-3-[[(2R)-2-carboxy-2-(diacetylamino)ethyl]disulfanyl]propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-3-[[(2R)-2-carboxy-2-(diacetylamino)ethyl]disulfanyl]propanoate	Generator
2-Amino-3-[[(2R)-2-carboxy-2-(diacetylamino)ethyl]disulphanyl]propanoate	Generator
2-Amino-3-[[(2R)-2-carboxy-2-(diacetylamino)ethyl]disulphanyl]propanoic acid	Generator
2-(N-Acetylacetamido)-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoate	HMDB
2-(N-Acetylacetamido)-3-[(2-amino-2-carboxyethyl)disulphanyl]propanoate	HMDB
2-(N-Acetylacetamido)-3-[(2-amino-2-carboxyethyl)disulphanyl]propanoic acid	HMDB

Chemical Formula

C₁₀H₁₆N₂O₆S₂

Average Molecular Weight

324.37

Monoisotopic Molecular Weight

324.044978591

IUPAC Name

2-(N-acetylacetamido)-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid

Traditional Name

2-(N-acetylacetamido)-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid

CAS Registry Number

Not Available

SMILES

CC(=O)N(C(CSSCC(N)C(O)=O)C(O)=O)C(C)=O

InChI Identifier

InChI=1S/C10H16N2O6S2/c1-5(13)12(6(2)14)8(10(17)18)4-20-19-3-7(11)9(15)16/h7-8H,3-4,11H2,1-2H3,(H,15,16)(H,17,18)

InChI Key

IUBBHHOZWDBCIV-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
Cysteine or derivatives
Alpha-amino acid
Dicarboxylic acid or derivatives
Carboxylic acid imide, n-substituted
Carboxylic acid imide
Dicarboximide
Acetamide
Amino acid
Dialkyldisulfide
Organic disulfide
Carboxylic acid
Sulfenyl compound
Organooxygen compound
Organonitrogen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Primary aliphatic amine
Organic oxide
Organic oxygen compound
Carbonyl group
Organosulfur compound
Primary 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	1.39 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-3.9	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	1.43	ChemAxon
pKa (Strongest Basic)	9.04	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	138 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	73.88 m³·mol⁻¹	ChemAxon
Polarizability	30.38 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

HMDB0257578

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13768863

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19364518

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Amino-3-[[(2R)-2-carboxy-2-(diacetylamino)ethyl]disulfanyl]propanoic acid (CFc000237102)

MOL for CFc000237102 (2-Amino-3-[[(2R)-2-carboxy-2-(diacetylamino)ethyl]disulfanyl]propanoic acid)

3D MOL for CFc000237102 (2-Amino-3-[[(2R)-2-carboxy-2-(diacetylamino)ethyl]disulfanyl]propanoic acid)

3D SDF for CFc000237102 (2-Amino-3-[[(2R)-2-carboxy-2-(diacetylamino)ethyl]disulfanyl]propanoic acid)

3D-SDF for CFc000237102 (2-Amino-3-[[(2R)-2-carboxy-2-(diacetylamino)ethyl]disulfanyl]propanoic acid)

PDB for CFc000237102 (2-Amino-3-[[(2R)-2-carboxy-2-(diacetylamino)ethyl]disulfanyl]propanoic acid)

3D PDB for CFc000237102 (2-Amino-3-[[(2R)-2-carboxy-2-(diacetylamino)ethyl]disulfanyl]propanoic acid)

SMILES for CFc000237102 (2-Amino-3-[[(2R)-2-carboxy-2-(diacetylamino)ethyl]disulfanyl]propanoic acid)

INCHI for CFc000237102 (2-Amino-3-[[(2R)-2-carboxy-2-(diacetylamino)ethyl]disulfanyl]propanoic acid)

Structure for CFc000237102 (2-Amino-3-[[(2R)-2-carboxy-2-(diacetylamino)ethyl]disulfanyl]propanoic acid)

3D Structure for CFc000237102 (2-Amino-3-[[(2R)-2-carboxy-2-(diacetylamino)ethyl]disulfanyl]propanoic acid)