(s)-1,2,3,4-Tetrahydro-6,7-dimethoxyisoquinoline-3-carboxylic acid benzyl ester , CAS No.13044266

CAS: 13044266 Cat. No.: S1030831 Molecular Weight: 327.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C=C2CN[C@@H](CC2=C1)C(=O)OCC3=CC=CC=C3)OC
• IUPAC Name: benzyl (3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
• InChIKey: BKYMGLDEHRTSOO-INIZCTEOSA-N
• INCHI: 1S/C19H21NO4/c1-22-17-9-14-8-16(20-11-15(14)10-18(17)23-2)19(21)24-12-13-6-4-3-5-7-13/h3-7,9-10,16,20H,8,11-12H2,1-2H3/t16-/m0/s1
• Molecular Weight: 327.400

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 Alpha amino acid esters

• 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: Alpha amino acid esters
• Alternative Parents: Tetrahydroisoquinolines Benzyloxycarbonyls Anisoles Aralkylamines Alkyl aryl ethers Carboxylic acid esters Monocarboxylic acids and derivatives Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid ester - Benzyloxycarbonyl - Tetrahydroisoquinoline - Anisole - Phenol ether - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Secondary aliphatic amine - Ether - Monocarboxylic acid or derivatives - Secondary amine - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Amine - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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: 327.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 327.147 Da
• Monoisotopic Mass: 327.147 Da
• Topological Polar Surface Area: 56.800 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 410.000
• 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