ChemFOnt: Showing chemical card for 3-Sulfinato-L-alaninate (CFc000040627)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:42:13 UTC

Chemfont ID

CFc000040627

Molecule Identification

Common Name

3-Sulfinato-L-alaninate

Definition

This compound belongs to the family of Alpha Amino Acids and Derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof[1].[1] Amino Acid: http://en.wikipedia.org/wiki/Amino_acid

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2R)-2-Amino-3-sulfinopropanoic acid	ChEBI
3-Sulphino-L-alanine	ChEBI
L-Cysteinesulfinic acid	ChEBI
(2R)-2-Amino-3-sulfinopropanoate	Generator
(2R)-2-Amino-3-sulphinopropanoate	Generator
(2R)-2-Amino-3-sulphinopropanoic acid	Generator
3-Sulfino-L-alanine	Generator
L-Cysteinesulfinate	Generator
L-Cysteinesulphinate	Generator
L-Cysteinesulphinic acid	Generator
3-Sulphinoalanine	Generator
3-Sulfinato-L-alaninic acid	HMDB
3-Sulphinato-L-alaninate	HMDB
3-Sulphinato-L-alaninic acid	HMDB
Cysteine hydrogen sulfite ester	HMDB
Alanine 3-sulfinic acid	HMDB
Cysteine sulfinate	HMDB
Cysteine sulfinic acid	HMDB
3-Sulfinato-L-alaninate	HMDB
Alanine-3-sulfinic acid	HMDB
Alaninesulfinic acid	HMDB
Cysteinesulfinate	HMDB
Cysteinesulfinic acid	HMDB
L-2-Amino-3-sulfinopropionic acid	HMDB
3-Sulfinoalanine	ChEBI

Chemical Formula

C₃H₇NO₄S

Average Molecular Weight

153.157

Monoisotopic Molecular Weight

153.009578407

IUPAC Name

(2R)-2-amino-3-[(R)-sulfino]propanoic acid

Traditional Name

3-sulfinoalanine

CAS Registry Number

1115-65-7

SMILES

N[C@@H](CS(O)=O)C(O)=O

InChI Identifier

InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1

InChI Key

ADVPTQAUNPRNPO-REOHCLBHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

L-alpha-amino acids

Alternative Parents

Substituents

L-alpha-amino acid
Sulfinic acid
Sulfinic acid derivative
Alkanesulfinic acid or derivatives
Alkanesulfinic acid
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Amine
Primary aliphatic amine
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

S-substituted L-cysteine (CHEBI:16345 )
organosulfinic acid (CHEBI:16345 )
Other amino acids (C00606 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0060179)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	30.2 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-3.8	ChemAxon
logS	-0.7	ALOGPS
pKa (Strongest Acidic)	1.12	ChemAxon
pKa (Strongest Basic)	9.09	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	100.62 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	28.99 m³·mol⁻¹	ChemAxon
Polarizability	12.95 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