4-Acetyl-L-phenylalanine Hydrochloride - ≥95% , CAS No.20299-31-4

CAS: 20299-31-4 Cat. No.: A302721 Molecular Weight: 243.69 EC Number: 806-857-4

GRADE & PURITY ≥95%

Synonyms

AKOS025402647 | (S)-3-(4-acetylphenyl)-2-aminopropanoic acid hydrochloride | DS-9075 | (2S)-3-(4-acetylphenyl)-2-aminopropanoic acid hydrochloride | (2S)-3-(4-acetylphenyl)-2-aminopropanoic acid;hydrochloride | A879725 | Alanine, 3-(p-acetylphenyl)-, hydr

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

AKOS025402647 | (S)-3-(4-acetylphenyl)-2-aminopropanoic acid hydrochloride | DS-9075 | (2S)-3-(4-acetylphenyl)-2-aminopropanoic acid hydrochloride | (2S)-3-(4-acetylphenyl)-2-aminopropanoic acid;hydrochloride | A879725 | Alanine, 3-(p-acetylphenyl)-, hydr

Specifications & Purity

≥95%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488201652
• Canonical Smiles: CC(=O)C1=CC=C(C=C1)CC(C(=O)O)N.Cl
• IUPAC Name: (2S)-3-(4-acetylphenyl)-2-aminopropanoic acid;hydrochloride
• InChIKey: TZRAOLAVYBTWGD-PPHPATTJSA-N
• INCHI: 1S/C11H13NO3.ClH/c1-7(13)9-4-2-8(3-5-9)6-10(12)11(14)15;/h2-5,10H,6,12H2,1H3,(H,14,15);1H/t10-;/m0./s1
• Isomeric SMILES: CC(=O)C1=CC=C(C=C1)C[C@@H](C(=O)O)N.Cl
• Molecular Weight: 243.69
• Reaxy-Rn: 6785511
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6785511&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: Alkyl-phenylketones Phenylpropanoic acids Amphetamines and derivatives L-alpha-amino acids Acetophenones Aryl alkyl ketones Benzoyl derivatives Aralkylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Hydrochlorides Monoalkylamines Organopnictogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - Alkyl-phenylketone - 3-phenylpropanoic-acid - Alpha-amino acid - Amphetamine or derivatives - L-alpha-amino acid - Acetophenone - Phenylketone - Aryl ketone - Aryl alkyl ketone - Benzoyl - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Amino acid - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Primary aliphatic amine - Primary amine - Hydrochloride - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Amine - Organic oxygen 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

Chemical and Physical Properties

• Molecular Weight: 243.680 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 243.066 Da
• Monoisotopic Mass: 243.066 Da
• Topological Polar Surface Area: 80.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 244.000
• 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

XLogP3