N-Boc-2,3-difluoro-D-tyrosine - ≥97% , CAS No.1213956-33-2

CAS: 1213956-33-2 Cat. No.: N1000869 Peso molecular: 317.289 PubChem CID: 26596938

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)NC(CC1=C(C(=C(C=C1)O)F)F)C(=O)O
• IUPAC Name: (2R)-3-(2,3-difluoro-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• InChIKey: AQIWKONTLIVVTR-MRVPVSSYSA-N
• INCHI: 1S/C14H17F2NO5/c1-14(2,3)22-13(21)17-8(12(19)20)6-7-4-5-9(18)11(16)10(7)15/h4-5,8,18H,6H2,1-3H3,(H,17,21)(H,19,20)/t8-/m1/s1
• Isómeros SMILES: CC(C)(C)OC(=O)N[C@H](CC1=C(C(=C(C=C1)O)F)F)C(=O)O
• PubChem CID: 26596938
• Peso molecular: 317.289

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 Tyrosine 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: Tyrosine and derivatives
• Alternative Parents: Phenylalanine and derivatives Phenylpropanoic acids Amphetamines and derivatives O-fluorophenols M-fluorophenols 1-hydroxy-2-unsubstituted benzenoids Fluorobenzenes Aryl fluorides Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tyrosine or derivatives - Phenylalanine or derivatives - 3-phenylpropanoic-acid - Amphetamine or derivatives - 3-halophenol - 2-halophenol - 3-fluorophenol - 2-fluorophenol - 1-hydroxy-2-unsubstituted benzenoid - Fluorobenzene - Halobenzene - Phenol - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as tyrosine and derivatives. These are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine 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: 317.280 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 317.107 Da
• Monoisotopic Mass: 317.107 Da
• Topological Polar Surface Area: 95.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 413.000
• 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