2-amino-3-sulfinopropanoic acid - Moligand™ , CAS No.2381-08-0

CAS: 2381-08-0 Cat. No.: A607107 PubChem CID: 109

GRADE & PURITY Moligand™

Synonyms

HMS3369H02 | ALANINESULFINIC ACID | CYSTEINESULFINIC ACID, (DL)- | BDBM86194 | Cysteine hydrogen sulfite ester | HMS2235M21 | Alanine, 3-sulfino- | Sulfino-DL-alanine | 3-sulfinoalanine | Cysteine sulfinic acid | SCHEMBL443654 | 2-amino-3-sulfinopropanoic

Storage

Room temperature

Specifications

Synonyms

HMS3369H02 | ALANINESULFINIC ACID | CYSTEINESULFINIC ACID, (DL)- | BDBM86194 | Cysteine hydrogen sulfite ester | HMS2235M21 | Alanine, 3-sulfino- | Sulfino-DL-alanine | 3-sulfinoalanine | Cysteine sulfinic acid | SCHEMBL443654 | 2-amino-3-sulfinopropanoic

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Names and Identifiers

• Canonical Smiles: OS(=O)CC(C(=O)O)N
• IUPAC Name: 2-amino-3-sulfinopropanoic acid
• InChIKey: ADVPTQAUNPRNPO-UHFFFAOYSA-N
• INCHI: 1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)
• Isomeric SMILES: C(C(C(=O)O)N)S(=O)O
• PubChem CID: 109

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acids
• Alternative Parents: Sulfinic acids Amino acids Alkanesulfinic acids Monocarboxylic acids and derivatives Carboxylic acids Organosulfur compounds Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid - Sulfinic acid - Amino acid - Sulfinic acid derivative - Alkanesulfinic acid - Alkanesulfinic acid or derivatives - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Primary aliphatic amine - Organic oxygen compound - Carbonyl group - Amine - Aliphatic acyclic compound
• Description: This compound 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).
• External Descriptors: a non-standard α amino acid

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

Discover Target: KDM4A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

Discover Target: SMAD3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 153.160 g/mol
• XLogP3: -4.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 153.01 Da
• Monoisotopic Mass: 153.01 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 136.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Li Yating, Liu Yiran, Yin Xueyong, Yu Xiaohui, Li Bingyu, Liu Xiao, Liu Xiaoyu, Li Xincheng, Zhao Ye, Song Li, Shi Haishui.  (2025)  Effect and mechanism of father’s companionship on defensive attack behavior of adult male offspring mice.  Communications Biology,  8  (1): (1-12).  [PMID:40715619] [10.1038/s42003-025-08531-9]