(S)-NIFE - ≥95% , CAS No.328406-65-1

CAS: 328406-65-1 Cat. No.: N338036 Formule: C₁₉H₂₀N₂O₇ Poids moléculaire: 388.37

GRADE & PURITY ≥95%

Synonyms

2-Methoxyethyl N-[(4-nitrophenoxy)carbonyl]-L-phenylalaninate | (S)-NIFE | 2-methoxyethyl (2S)-2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate | 2-methoxyethyl (2S)-2-[(4-nitrophenoxy)carbonylamino]-3-phenyl-propanoate | N-(4-Nitrophenoxycarbonyl)-L-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

(S)-NIFE is a novel chiral derivatizing agent for amino acid analysis by HPLC. (S)-NIFE is also used for derivatization of secondary amino acids.

Specifications

Synonymes

2-Methoxyethyl N-[(4-nitrophenoxy)carbonyl]-L-phenylalaninate | (S)-NIFE | 2-methoxyethyl (2S)-2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate | 2-methoxyethyl (2S)-2-[(4-nitrophenoxy)carbonylamino]-3-phenyl-propanoate | N-(4-Nitrophenoxycarbonyl)-L-

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

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

Pureté

≥95%

Noms et identifiants

Pubchem Sid

504768368

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504768368

Sourires canoniques

COCCOC(=O)C(CC1=CC=CC=C1)NC(=O)OC2=CC=C(C=C2)[N+](=O)[O-]

IUPAC Name

2-methoxyethyl (2S)-2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate

InChIKey

ZSOUYIBYVUBOGT-KRWDZBQOSA-N

INCHI

1S/C19H20N2O7/c1-26-11-12-27-18(22)17(13-14-5-3-2-4-6-14)20-19(23)28-16-9-7-15(8-10-16)21(24)25/h2-10,17H,11-13H2,1H3,(H,20,23)/t17-/m0/s1

Isomères SMILES

COCCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OC2=CC=C(C=C2)[N+](=O)[O-]

Poids moléculaire

388.37

Reaxy-Rn

31177829

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31177829&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 Phenylalanine 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: Phenylalanine and derivatives
• Alternative Parents: Alpha amino acid esters Amphetamines and derivatives Nitrobenzenes Phenoxy compounds Nitroaromatic compounds Fatty acid esters Carbamate esters Carboxylic acid esters Organic carbonic acids and derivatives Organic oxoazanium compounds Monocarboxylic acids and derivatives Dialkyl ethers Propargyl-type 1,3-dipolar organic compounds Hydrocarbon derivatives Organic zwitterions Carbonyl compounds Organonitrogen compounds Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - Alpha-amino acid ester - Amphetamine or derivatives - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Fatty acid ester - Monocyclic benzene moiety - Benzenoid - Fatty acyl - Carbamic acid ester - Carboxylic acid ester - C-nitro compound - Carbonic acid derivative - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Carbonyl group - Organic zwitterion - Organopnictogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: 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

Propriétés chimiques et physiques

• Point d'ébullition (°C): ~534.7° C at 760 mmHg (Predicted)
• Point de fusion (°C): 179.41° C (Predicted)
• Poids moléculaire: 388.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 10
• Exact Mass: 388.127 Da
• Monoisotopic Mass: 388.127 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 509.000
• 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