Sonrisas canónicas	CC(C)(C(C(=O)O)N)S
IUPAC Name	2-amino-3-methyl-3-sulfanylbutanoic acid
InChIKey	VVNCNSJFMMFHPL-UHFFFAOYSA-N
INCHI	1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)
Isómeros SMILES	CC(C)(C(C(=O)O)N)S
Peso molecular	149.21
Reaxy-Rn	1722376
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1722376&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

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✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

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📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

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Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic acids and derivatives
  - Clase Carboxylic acids and derivatives
    - Subclass Amino acids, peptides, and analogues
      - Level5 Amino acids and derivatives
        Level6 Alpha amino acids and derivatives
        Level7 Valine and derivatives

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Clase	Carboxylic acids and derivatives
Subclass	Amino acids, peptides, and analogues
Intermediate Tree Nodes	Amino acids and derivatives - Alpha amino acids and derivatives
Direct Parent	Valine and derivatives
Alternative Parents	Alpha amino acids Thia fatty acids Methyl-branched fatty acids Amino acids Monocarboxylic acids and derivatives Carboxylic acids Alkylthiols Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Valine or derivatives - Alpha-amino acid - Branched fatty acid - Thia fatty acid - Methyl-branched fatty acid - Fatty acid - Fatty acyl - Amino acid - Alkylthiol - Carboxylic acid - Monocarboxylic acid or derivatives - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Primary aliphatic amine - Carbonyl group - Organic oxygen compound - Amine - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
Descripción	This compound belongs to the class of organic compounds known as valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
External Descriptors	a small molecule
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

Estructura 3D

Objetivos asociados (humanos)

A498 (42825 Activities)

Sensibilidad	Heat sensitive
Punto de fusión (°C)	204-208°C
Peso molecular	149.210 g/mol
XLogP3	-1.800
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	149.051 Da
Monoisotopic Mass	149.051 Da
Topological Polar Surface Area	64.300 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	124.000
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

Specifications

Documentation

📋 Safety Data Sheet (SDS)

✅ Certificate of Analysis (COA)

📊 Datasheet

🔬 Specification Sheet

Advanced Data

Molarity Calculator

Dilution Calculator

Reconstitution Calculator

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