L-Phenylalanine 7-amido-4-methylcoumarin trifluoroacetate salt - ≥99%, sumofenantiomers , CAS No.108321-84-2

CAS: 108321-84-2 Cat. No.: L293534 Peso molecular: 436.38 PubChem CID: 16218541

GRADE & PURITY ≥99%, sumofenantiomers

Synonyms

(S)-2-Amino-N-(4-methyl-2-oxo-2H-chromen-7-yl)-3-phenylpropanamide 2,2,2-trifluoroacetate | Trifluoroacetic acid--N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-L-phenylalaninamide (1/1) | AKOS015910343 | DTXSID90584965 | H-Phe-AMC &sdot | AMY41728 | (2S)-2-amin

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

(S)-2-Amino-N-(4-methyl-2-oxo-2H-chromen-7-yl)-3-phenylpropanamide 2, 2, 2-trifluoroacetate | Trifluoroacetic acid--N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-L-phenylalaninamide (1/1) | AKOS015910343 | DTXSID90584965 | H-Phe-AMC &sdot | AMY41728 | (2S)-2-amin

Especificaciones y pureza

≥99%, sumofenantiomers

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥99%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CC3=CC=CC=C3)N.C(=O)(C(F)(F)F)O
• IUPAC Name: (2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
• InChIKey: TWTCFDQXNADDLQ-NTISSMGPSA-N
• INCHI: 1S/C19H18N2O3.C2HF3O2/c1-12-9-18(22)24-17-11-14(7-8-15(12)17)21-19(23)16(20)10-13-5-3-2-4-6-13;3-2(4,5)1(6)7/h2-9,11,16H,10,20H2,1H3,(H,21,23);(H,6,7)/t16-;/m0./s1
• Isómeros SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)[C@H](CC3=CC=CC=C3)N.C(=O)(C(F)(F)F)O
• WGK Alemania: 3
• PubChem CID: 16218541
• Peso molecular: 436.38

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: Alpha amino acid amides Coumarins and derivatives 1-benzopyrans Amphetamines and derivatives N-arylamides Pyranones and derivatives Aralkylamines Fatty amides Heteroaromatic compounds Secondary carboxylic acid amides Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds
• Molecular Framework: Not available
• Substituents: Phenylalanine or derivatives - Alpha-amino acid amide - Coumarin - Amphetamine or derivatives - Benzopyran - 1-benzopyran - N-arylamide - Pyranone - Aralkylamine - Fatty acyl - Monocyclic benzene moiety - Benzenoid - Pyran - Fatty amide - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Lactone - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Primary aliphatic amine - Primary amine - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organopnictogen compound - Amine - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic 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

• Índice de refracción: n20D~1.65 (Predicted)
• Punto de ebullición (°C): 649.8° C at 760 mmHg (Predicted)
• Punto de fusión (°C): 202-206° C
• Peso molecular: 436.400 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 436.125 Da
• Monoisotopic Mass: 436.125 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 594.000
• 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: 2

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