L-Valine - for synthesis, Moligand™ , CAS No.72-18-4

CAS: 72-18-4 Cat. No.: S433392 Fórmula: C₅H₁₁NO₂ Peso molecular: 117.15 Beilstein Registry Number: 1721136 Número CE: 200-773-6

GRADE & PURITY for Synthesis, Moligand™

Synonyms

val | H-Val-OH | L-2-Aminoisovaleric Acid | valine | (S)-Valine | (S)-(+)-Valine

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

val | H-Val-OH | L-2-Aminoisovaleric Acid | valine | (S)-Valine | (S)-(+)-Valine

Especificações e pureza

for synthesis, Moligand™

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Grau

for Synthesis, Moligand™

Nomes e identificadores

Pubchem Sid

528765211

PH

5.5-6.5 (20 °C, 100 g/L in H2O)

Sorrisos canónicos

CC(C)C(C(=O)O)N

IUPAC Name

(2S)-2-amino-3-methylbutanoic acid

InChIKey

KZSNJWFQEVHDMF-BYPYZUCNSA-N

INCHI

1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1

SMILES isoméricas

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

CAS alternativo

7004-03-7

Peso molecular

117.15

Beilstein

1721136

Reaxy-Rn

506689

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=506689&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe 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
• Classe: 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: L-alpha-amino acids Methyl-branched fatty acids Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Valine or derivatives - Alpha-amino acid - L-alpha-amino acid - Branched fatty acid - Methyl-branched fatty acid - Fatty acid - Fatty acyl - Amino acid - Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxide - Organopnictogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Carbonyl group - Organic oxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Descrição: 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: Common amino acids

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

Alvos associados (humanos)

SLC15A1 Tchem Oligopeptide transporter small intestine isoform (922 Activities)

Discover Target: SLC15A1

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SLC7A5 Tchem L-type amino acid transporter 1 (388 Activities)

Discover Target: SLC7A5

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Alvos associados (não humanos)

Pkm Pyruvate kinase isozymes M1/M2 (66 Activities)

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HD1 Histone deacetylase (38 Activities)

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Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Staphylococcus epidermidis (22802 Activities)

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Escherichia coli (133304 Activities)

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Bacillus subtilis (32866 Activities)

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Aspergillus fumigatus (16427 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Candida parapsilosis (8521 Activities)

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Sporothrix schenckii (1580 Activities)

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RAW264.7 (28094 Activities)

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NIH3T3 (5395 Activities)

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Trichophyton mentagrophytes (4846 Activities)

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Slc16a10 Monocarboxylate transporter 10 (73 Activities)

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Vicia faba (57 Activities)

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Slc1a5 Amino acid transporter (271 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: 85 g/L
• Rotação específica [α]: 28° (C=8,HCl(1+1))
• Ponto de fusão (°C): 315°C
• Peso molecular: 117.150 g/mol
• XLogP3: -2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 117.079 Da
• Monoisotopic Mass: 117.079 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 90.400
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1