Nα-(5-Fluoro-2,4-dinitrophenyl)-L-leucinamide [HPLC Labeling Reagent for e.e. Determination] - ≥98%(HPLC) , CAS No.178065-29-7

CAS: 178065-29-7 Cat. No.: N159216 Peso molecular: 314.27 Número EC: 677-159-3

GRADE & PURITY ≥98%(HPLC)

Synonyms

MFCD03844761 | Pentanamide, 2-[(5-fluoro-2,4-dinitrophenyl)amino]-4-methyl-, (2S)- | DTXSID00578552 | L-FDLA | N~2~-(5-Fluoro-2,4-dinitrophenyl)-L-leucinamide | N2-(5-Fluoro-2,4-dinitrophenyl)-L-Leucinamide | (S)-2-(5-fluoro-2,4-dinitrophenylamino)-4-meth

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

MFCD03844761 | Pentanamide, 2-[(5-fluoro-2, 4-dinitrophenyl)amino]-4-methyl-, (2S)- | DTXSID00578552 | L-FDLA | N~2~-(5-Fluoro-2, 4-dinitrophenyl)-L-leucinamide | N2-(5-Fluoro-2, 4-dinitrophenyl)-L-Leucinamide | (S)-2-(5-fluoro-2, 4-dinitrophenylamino)-4-meth

Especificaciones y pureza

≥98%(HPLC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(HPLC)

Nombres e identificadores

• Sonrisas canónicas: CC(C)CC(C(=O)N)NC1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])F
• IUPAC Name: (2S)-2-(5-fluoro-2,4-dinitroanilino)-4-methylpentanamide
• InChIKey: WCOZOJGXDVGGIK-VIFPVBQESA-N
• INCHI: 1S/C12H15FN4O5/c1-6(2)3-9(12(14)18)15-8-4-7(13)10(16(19)20)5-11(8)17(21)22/h4-6,9,15H,3H2,1-2H3,(H2,14,18)/t9-/m0/s1
• Isómeros SMILES: CC(C)C[C@@H](C(=O)N)NC1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])F
• Peso molecular: 314.27
• Reaxy-Rn: 9213293
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9213293&ln=

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 Leucine 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: Leucine and derivatives
• Alternative Parents: Dinitroanilines Alpha amino acid amides Nitrobenzenes Phenylalkylamines Nitroaromatic compounds Secondary alkylarylamines Fluorobenzenes Aryl fluorides Fatty amides Primary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic salts Carbonyl compounds Organic zwitterions Organofluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Leucine or derivatives - Dinitroaniline - Alpha-amino acid amide - Nitrobenzene - Nitroaromatic compound - Aniline or substituted anilines - Phenylalkylamine - Fluorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Fatty acyl - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Fatty amide - Organic nitro compound - Carboxamide group - C-nitro compound - Primary carboxylic acid amide - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Secondary amine - Organic oxoazanium - Organic oxygen compound - Amine - Organic nitrogen compound - Organic salt - Organic zwitterion - Carbonyl group - Organic oxide - Organohalogen compound - Hydrocarbon derivative - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as leucine and derivatives. These are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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

Propiedades químicas y físicas

• Solubilidad: Slightly soluble in Acetone
• Rotación específica [α]: 5° (C=1,Acetone)
• Punto de fusión (°C): 170 °C
• Peso molecular: 314.270 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 314.103 Da
• Monoisotopic Mass: 314.103 Da
• Topological Polar Surface Area: 147.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 436.000
• 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