Benzyl D-valinate - ≥95% , CAS No.46460-17-7

CAS: 46460-17-7 Cat. No.: B690602 Formule: C₁₂H₁₇NO₂ Poids moléculaire: 207.27 PubChem CID: 7350007

GRADE & PURITY ≥95%

Synonyms

D-Valine benzyl ester | (R)-benzyl 2-amino-3-methylbutanoate | Benzyl D-valinate | D-Valine, phenylmethyl ester | D-Val-Obzl

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonymes

D-Valine benzyl ester | (R)-benzyl 2-amino-3-methylbutanoate | Benzyl D-valinate | D-Valine, phenylmethyl ester | D-Val-Obzl

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Store at 2-8°C,Protected from light,Argon charged

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥95%

Propriétés du produit

ALogP

2.1

Noms et identifiants

Pubchem Sid

528764048

Sourires canoniques

CC(C)C(C(=O)OCC1=CC=CC=C1)N

IUPAC Name

benzyl (2R)-2-amino-3-methylbutanoate

InChIKey

YIRBOOICRQFSOK-LLVKDONJSA-N

INCHI

1S/C12H17NO2/c1-9(2)11(13)12(14)15-8-10-6-4-3-5-7-10/h3-7,9,11H,8,13H2,1-2H3/t11-/m1/s1

Isomères SMILES

CC(C)[C@H](C(=O)OCC1=CC=CC=C1)N

PubChem CID

7350007

Poids moléculaire

207.27

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 Alpha amino acid esters

• 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: Alpha amino acid esters
• Alternative Parents: Valine and derivatives Benzyloxycarbonyls Fatty acid esters Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid ester - Valine or derivatives - Benzyloxycarbonyl - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Primary aliphatic amine - Primary amine - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• External Descriptors: Not available

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

Cibles associées (non humaines)

Mus musculus (284745 Activities)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 207.270 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 207.126 Da
• Monoisotopic Mass: 207.126 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 198.000
• 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