L-Fmoc-4-trifluoromethylphenylalanine - ≥98% , CAS No.247113-86-6

CAS: 247113-86-6 Cat. No.: L486947 Molecular Weight: 455.43 EC Number: 694-926-8

GRADE & PURITY ≥98%

Synonyms

Fmoc-4-(trifluoromethyl)-L-phenylalanine | A817453 | AS-60174 | B3041 | GS-6057 | MFCD00185833 | (2S)-2-({[(9H-Fluoren-9-yl)methoxy]carbonyl}amino)-3-[4-(trifluoromethyl)phenyl]propanoic acid | AKOS015837278 | H10505 | AC-16854 | FMOC-L-4-TRIFLUOROMETHYLP

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Description

Phenylalanine derivative was introduced in collaboration with Yu and coworkers in reflection to a methodology reported in C-H Activation.

Specifications

Synonyms

Fmoc-4-(trifluoromethyl)-L-phenylalanine | A817453 | AS-60174 | B3041 | GS-6057 | MFCD00185833 | (2S)-2-({[(9H-Fluoren-9-yl)methoxy]carbonyl}amino)-3-[4-(trifluoromethyl)phenyl]propanoic acid | AKOS015837278 | H10505 | AC-16854 | FMOC-L-4-TRIFLUOROMETHYLP

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CC4=CC=C(C=C4)C(F)(F)F)C(=O)O
• IUPAC Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid
• InChIKey: YMEGJWTUWMVZPD-QFIPXVFZSA-N
• INCHI: 1S/C25H20F3NO4/c26-25(27,28)16-11-9-15(10-12-16)13-22(23(30)31)29-24(32)33-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,29,32)(H,30,31)/t22-/m0/s1
• Isomeric SMILES: C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC4=CC=C(C=C4)C(F)(F)F)C(=O)O
• WGK Germany: 3
• Molecular Weight: 455.43
• Reaxy-Rn: 31576739
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31576739&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class 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
• Class: 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: Fluorenes Phenylpropanoic acids Trifluoromethylbenzenes Amphetamines and derivatives Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Phenylalanine or derivatives - Fluorene - 3-phenylpropanoic-acid - Amphetamine or derivatives - Trifluoromethylbenzene - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Carboxylic acid - Monocarboxylic acid or derivatives - Alkyl fluoride - Organonitrogen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic homopolycyclic 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

Chemical and Physical Properties

• Melt Point(°C): 127-130°C
• Molecular Weight: 455.400 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 455.134 Da
• Monoisotopic Mass: 455.134 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 670.000
• 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