N-(2,4-Dinitrophenyl)-L-phenylalanine - ≥98% , CAS No.1655-54-5

CAS: 1655-54-5 Cat. No.: N159872 Peso molecular: 331.28 Número EC: 216-742-5

GRADE & PURITY ≥98%

Synonyms

(S)-2-((2,4-Ddinitrophenyl)amino)-3-phenylpropanoic acid | (S)-2-(2,4-dinitrophenylamino)-3-phenylpropanoic acid | BAA65554 | BS-43910 | FT-0701714 | (2S)-2-(2,4-dinitroanilino)-3-phenylpropanoic acid | N-(2,4-Dinitrophenyl)-3-phenyl-L-alanine | N-Dnp-L-p

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

(S)-2-((2, 4-Ddinitrophenyl)amino)-3-phenylpropanoic acid | (S)-2-(2, 4-dinitrophenylamino)-3-phenylpropanoic acid | BAA65554 | BS-43910 | FT-0701714 | (2S)-2-(2, 4-dinitroanilino)-3-phenylpropanoic acid | N-(2, 4-Dinitrophenyl)-3-phenyl-L-alanine | N-Dnp-L-p

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)CC(C(=O)O)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: (2S)-2-(2,4-dinitroanilino)-3-phenylpropanoic acid
• InChIKey: HJQHTLAEPSKXQJ-ZDUSSCGKSA-N
• INCHI: 1S/C15H13N3O6/c19-15(20)13(8-10-4-2-1-3-5-10)16-12-7-6-11(17(21)22)9-14(12)18(23)24/h1-7,9,13,16H,8H2,(H,19,20)/t13-/m0/s1
• Isómeros SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)O)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
• Peso molecular: 331.28
• Reaxy-Rn: 2823475
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2823475&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 Phenylalanine 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: Phenylalanine and derivatives
• Alternative Parents: Dinitroanilines Phenylpropanoic acids Amphetamines and derivatives L-alpha-amino acids Nitrobenzenes Nitroaromatic compounds Phenylalkylamines Secondary alkylarylamines Amino acids Organic oxoazanium compounds Monocarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic salts Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - Dinitroaniline - 3-phenylpropanoic-acid - Alpha-amino acid - Amphetamine or derivatives - L-alpha-amino acid - Nitrobenzene - Nitroaromatic compound - Phenylalkylamine - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Organic nitro compound - C-nitro compound - Amino acid - Organic 1,3-dipolar compound - Carboxylic acid - Monocarboxylic acid or derivatives - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Secondary amine - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic salt - Amine - Organic cation - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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

• Rotación específica [α]: -94.5° (C=1,AcOH)
• Punto de fusión (°C): 187 °C
• Peso molecular: 331.280 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 331.08 Da
• Monoisotopic Mass: 331.08 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 469.000
• 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