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

CAS: 108321-84-2 Cat. No.: L293534 Molecular Weight: 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

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

Specifications & Purity

≥99%, sumofenantiomers

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric 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 Germany: 3
• PubChem CID: 16218541
• Molecular Weight: 436.38

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: 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
• 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

• Refractive Index: n20D~1.65 (Predicted)
• Boil Point(°C): 649.8° C at 760 mmHg (Predicted)
• Melt Point(°C): 202-206° C
• Molecular Weight: 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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