Methyl N-acetyl-L-phenylalaninate - ≥97% , CAS No.3618-96-0

CAS: 3618-96-0 Cat. No.: M588878 Peso molecular: 221.25

GRADE & PURITY ≥97%

Synonyms

Alanine, N-acetyl-3-phenyl-, methyl ester, L- | Q27262646 | A823156 | Acetylphenylalanine methyl ester | Acetyl-phenylalanine methyl ester | (S)-Methyl-3-acetamido-3-phenylpropanoate | N-Acetylphenylalanine methyl ester | N-acetyl-phenylalanine methyl est

Storage

Desiccated,Room temperature

Shipped In

Normal

Specifications

Sinónimos

Alanine, N-acetyl-3-phenyl-, methyl ester, L- | Q27262646 | A823156 | Acetylphenylalanine methyl ester | Acetyl-phenylalanine methyl ester | (S)-Methyl-3-acetamido-3-phenylpropanoate | N-Acetylphenylalanine methyl ester | N-acetyl-phenylalanine methyl est

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Desiccated, Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC(=O)NC(CC1=CC=CC=C1)C(=O)OC
• IUPAC Name: methyl (2S)-2-acetamido-3-phenylpropanoate
• InChIKey: IKGHIFGXPVLPFD-NSHDSACASA-N
• INCHI: 1S/C12H15NO3/c1-9(14)13-11(12(15)16-2)8-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,13,14)/t11-/m0/s1
• Isómeros SMILES: CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC
• Peso molecular: 221.25
• Reaxy-Rn: 2214419
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2214419&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: N-acyl-alpha amino acids and derivatives Alpha amino acid esters Amphetamines and derivatives Fatty acid esters Methyl esters Acetamides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - Alpha-amino acid ester - N-acyl-alpha amino acid or derivatives - Amphetamine or derivatives - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Acetamide - Methyl ester - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - 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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 221.250 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 221.105 Da
• Monoisotopic Mass: 221.105 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 247.000
• 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