(S)-3-Amino-3-(3,5-dimethoxy-phenyl)-propionic acid - ≥98% , CAS No.792183-19-8

CAS: 792183-19-8 Cat. No.: S1319564 Peso molecular: 225.24

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: COC1=CC(=CC(=C1)[C@H](CC(=O)O)N)OC
• IUPAC Name: (3S)-3-amino-3-(3,5-dimethoxyphenyl)propanoic acid
• InChIKey: HUPNLRFWWQFWCS-JTQLQIEISA-N
• INCHI: 1S/C11H15NO4/c1-15-8-3-7(4-9(5-8)16-2)10(12)6-11(13)14/h3-5,10H,6,12H2,1-2H3,(H,13,14)/t10-/m0/s1
• Peso molecular: 225.24

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 Beta amino acids 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
• Direct Parent: Beta amino acids and derivatives
• Alternative Parents: Phenylpropanoic acids Dimethoxybenzenes Phenoxy compounds Anisoles Alkyl aryl ethers Aralkylamines Quaternary ammonium salts Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Monoalkylamines Carbonyl compounds Organic oxides Organic salts Organic zwitterions
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Beta amino acid or derivatives - 3-phenylpropanoic-acid - Dimethoxybenzene - M-dimethoxybenzene - Anisole - Phenol ether - Phenoxy compound - Methoxybenzene - Aralkylamine - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Quaternary ammonium salt - Carboxylic acid salt - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organonitrogen compound - Primary aliphatic amine - Organooxygen compound - Amine - Organic zwitterion - Carbonyl group - Organic nitrogen compound - Organic salt - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
• 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

• Peso molecular: 225.240 g/mol
• XLogP3: -2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 225.1 Da
• Monoisotopic Mass: 225.1 Da
• Topological Polar Surface Area: 81.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 222.000
• 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