ChemFOnt: Showing chemical card for 2-amino-4-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)-3-(sulfooxy)butanoic acid (CFc000164367)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:55:58 UTC

Chemfont ID

CFc000164367

Molecule Identification

Common Name

2-amino-4-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)-3-(sulfooxy)butanoic acid

Definition

2-amino-4-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)-3-(sulfooxy)butanoic acid 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-4-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)-3-(sulfooxy)butanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-4-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)-3-(sulfooxy)butanoate	Generator
2-Amino-4-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulphanyl)-3-(sulphooxy)butanoate	Generator
2-Amino-4-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulphanyl)-3-(sulphooxy)butanoic acid	Generator

Chemical Formula

C₉H₁₆N₂O₉S₂

Average Molecular Weight

360.35

Monoisotopic Molecular Weight

360.029722451

IUPAC Name

2-amino-4-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)-3-(sulfooxy)butanoic acid

Traditional Name

2-amino-4-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)-3-(sulfooxy)butanoic acid

CAS Registry Number

Not Available

SMILES

CC(O)=NC(CSCC(OS(O)(=O)=O)C(N)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C9H16N2O9S2/c1-4(12)11-5(8(13)14)2-21-3-6(7(10)9(15)16)20-22(17,18)19/h5-7H,2-3,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)(H,17,18,19)

InChI Key

GIVQTMKAOTUDCH-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
Sulfated fatty acid
Alpha-amino acid
Thia fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Fatty acid
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Amino acid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Thioether
Sulfenyl compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Primary aliphatic amine
Organosulfur compound
Primary amine
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Amine
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.86 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-2.8	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	8.63	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	196.81 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	72.78 m³·mol⁻¹	ChemAxon
Polarizability	32.06 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

HMDB0184079

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)-3-(sulfooxy)butanoic acid (CFc000164367)

MOL for CFc000164367 (2-amino-4-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)-3-(sulfooxy)butanoic acid)

3D MOL for CFc000164367 (2-amino-4-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)-3-(sulfooxy)butanoic acid)

3D SDF for CFc000164367 (2-amino-4-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)-3-(sulfooxy)butanoic acid)

3D-SDF for CFc000164367 (2-amino-4-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)-3-(sulfooxy)butanoic acid)

PDB for CFc000164367 (2-amino-4-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)-3-(sulfooxy)butanoic acid)

3D PDB for CFc000164367 (2-amino-4-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)-3-(sulfooxy)butanoic acid)

SMILES for CFc000164367 (2-amino-4-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)-3-(sulfooxy)butanoic acid)

INCHI for CFc000164367 (2-amino-4-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)-3-(sulfooxy)butanoic acid)

Structure for CFc000164367 (2-amino-4-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)-3-(sulfooxy)butanoic acid)

3D Structure for CFc000164367 (2-amino-4-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)-3-(sulfooxy)butanoic acid)