H-Tyr-pna - ≥98% , CAS No.52551-07-2

CAS: 52551-07-2 Cat. No.: H1249060 Molecular Weight: 301.302 PubChem CID: 22847699

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1CC(C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])N)O
• IUPAC Name: (2S)-2-amino-3-(4-hydroxyphenyl)-N-(4-nitrophenyl)propanamide
• InChIKey: TVHHNERSENUVQJ-AWEZNQCLSA-N
• INCHI: 1S/C15H15N3O4/c16-14(9-10-1-7-13(19)8-2-10)15(20)17-11-3-5-12(6-4-11)18(21)22/h1-8,14,19H,9,16H2,(H,17,20)/t14-/m0/s1
• Isomeric SMILES: C1=CC(=CC=C1C[C@@H](C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])N)O
• PubChem CID: 22847699
• Molecular Weight: 301.302

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 Tyrosine 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 - Alpha amino acids and derivatives
• Direct Parent: Tyrosine and derivatives
• Alternative Parents: Phenylalanine and derivatives Alpha amino acid amides Amphetamines and derivatives Anilides Nitrobenzenes N-arylamides Nitroaromatic compounds 1-hydroxy-2-unsubstituted benzenoids Aralkylamines Fatty amides Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic salts Monoalkylamines Hydrocarbon derivatives Carbonyl compounds Organic zwitterions Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tyrosine or derivatives - Phenylalanine or derivatives - Alpha-amino acid amide - Amphetamine or derivatives - Nitrobenzene - Anilide - Nitroaromatic compound - N-arylamide - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Phenol - Monocyclic benzene moiety - Fatty amide - Fatty acyl - Benzenoid - Carboxamide group - C-nitro compound - Organic nitro compound - Secondary carboxylic acid amide - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Primary amine - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Amine - Primary aliphatic amine - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organic salt - Organic zwitterion - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 301.300 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 301.106 Da
• Monoisotopic Mass: 301.106 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 383.000
• 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