ChemFOnt: Showing chemical card for 2-amino-3-(sulfooxy)propanoic acid (CFc000136693)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:10:24 UTC

Chemfont ID

CFc000136693

Molecule Identification

Common Name

2-amino-3-(sulfooxy)propanoic acid

Definition

(S)-2-Amino-3-(sulfooxy)propanoic acid belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon) (S)-2-Amino-3-(sulfooxy)propanoic acid is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(S)-2-Amino-3-(sulfooxy)propanoate	Generator
(S)-2-Amino-3-(sulphooxy)propanoate	Generator
(S)-2-Amino-3-(sulphooxy)propanoic acid	Generator
2-Amino-3-(sulfooxy)propanoate	Generator
2-Amino-3-(sulphooxy)propanoate	Generator
2-Amino-3-(sulphooxy)propanoic acid	Generator

Chemical Formula

C₃H₇NO₆S

Average Molecular Weight

185.15

Monoisotopic Molecular Weight

184.999408123

IUPAC Name

2-amino-3-(sulfooxy)propanoic acid

Traditional Name

2-amino-3-(sulfooxy)propanoic acid

CAS Registry Number

Not Available

SMILES

NC(COS(O)(=O)=O)C(O)=O

InChI Identifier

InChI=1S/C3H7NO6S/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)

InChI Key

LFZGUGJDVUUGLK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

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 acids

Alternative Parents

Substituents

Alpha-amino acid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Amine
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	40.7 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-2.6	ChemAxon
logS	-0.66	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	8.59	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	126.92 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	32.03 m³·mol⁻¹	ChemAxon
Polarizability	14.84 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

HMDB0156285

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

4371770

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-(sulfooxy)propanoic acid (CFc000136693)

MOL for CFc000136693 (2-amino-3-(sulfooxy)propanoic acid)

3D MOL for CFc000136693 (2-amino-3-(sulfooxy)propanoic acid)

3D SDF for CFc000136693 (2-amino-3-(sulfooxy)propanoic acid)

3D-SDF for CFc000136693 (2-amino-3-(sulfooxy)propanoic acid)

PDB for CFc000136693 (2-amino-3-(sulfooxy)propanoic acid)

3D PDB for CFc000136693 (2-amino-3-(sulfooxy)propanoic acid)

SMILES for CFc000136693 (2-amino-3-(sulfooxy)propanoic acid)

INCHI for CFc000136693 (2-amino-3-(sulfooxy)propanoic acid)

Structure for CFc000136693 (2-amino-3-(sulfooxy)propanoic acid)

3D Structure for CFc000136693 (2-amino-3-(sulfooxy)propanoic acid)