(S)-Methyl 2-amino-3-(4-(pyridin-3-yloxy)phenyl)propanoate - ≥95% , CAS No.1137013-14-9

CAS: 1137013-14-9 Cat. No.: S1013750 Peso molecular: 272.3 PubChem CID: 66719797

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C(CC1=CC=C(C=C1)OC2=CN=CC=C2)N
• IUPAC Name: methyl (2S)-2-amino-3-(4-pyridin-3-yloxyphenyl)propanoate
• InChIKey: KCDFQZJZENUBND-AWEZNQCLSA-N
• INCHI: 1S/C15H16N2O3/c1-19-15(18)14(16)9-11-4-6-12(7-5-11)20-13-3-2-8-17-10-13/h2-8,10,14H,9,16H2,1H3/t14-/m0/s1
• Isómeros SMILES: COC(=O)[C@H](CC1=CC=C(C=C1)OC2=CN=CC=C2)N
• PubChem CID: 66719797
• Peso molecular: 272.3

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: Alpha amino acid esters Diarylethers Amphetamines and derivatives Phenoxy compounds Phenol ethers Aralkylamines Fatty acid esters Pyridines and derivatives Methyl esters Heteroaromatic compounds Monocarboxylic acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylalanine or derivatives - Alpha-amino acid ester - Diaryl ether - Amphetamine or derivatives - Phenoxy compound - Phenol ether - Aralkylamine - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Pyridine - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Azacycle - Ether - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Primary aliphatic amine - Organic oxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organonitrogen compound - Organooxygen compound - Primary amine - Aromatic heteromonocyclic 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

Propiedades químicas y físicas

• Peso molecular: 272.300 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 272.116 Da
• Monoisotopic Mass: 272.116 Da
• Topological Polar Surface Area: 74.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 303.000
• 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