(S)-Methyl 3-Amino-3-(4-methoxyphenyl)-propanoate - ≥95% , CAS No.159848-76-7

CAS: 159848-76-7 Cat. No.: S1036501 Molecular Weight: 209.240

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)[C@H](CC(=O)OC)N
• IUPAC Name: methyl (3S)-3-amino-3-(4-methoxyphenyl)propanoate
• InChIKey: JLQUEGAVLHIIBF-JTQLQIEISA-N
• INCHI: 1S/C11H15NO3/c1-14-9-5-3-8(4-6-9)10(12)7-11(13)15-2/h3-6,10H,7,12H2,1-2H3/t10-/m0/s1
• Molecular Weight: 209.240

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 Beta amino acids 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
• Direct Parent: Beta amino acids and derivatives
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Fatty acid esters Aralkylamines Alkyl aryl ethers Methyl esters Monocarboxylic acids and derivatives Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Beta amino acid or derivatives - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Aralkylamine - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Methyl ester - Carboxylic acid ester - Ether - Monocarboxylic acid or derivatives - Organic nitrogen compound - Primary aliphatic amine - Organonitrogen compound - Organooxygen compound - Primary amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 209.240 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 209.105 Da
• Monoisotopic Mass: 209.105 Da
• Topological Polar Surface Area: 61.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 200.000
• 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