Boc-Tyr-OSu - ≥96% , CAS No.20866-56-2

CAS: 20866-56-2 Cat. No.: B1020516 Fórmula: C₁₈H₂₂N₂O₇ Peso molecular: 378.38 PubChem CID: 12790906

GRAU & PUREZA ≥96%

Storage

Room temperature

Especificações

Especificações e pureza

≥96%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥96%

Nomes e identificadores

Sorrisos canónicos

CC(C)(C)OC(=O)NC(CC1=CC=C(C=C1)O)C(=O)ON2C(=O)CCC2=O

IUPAC Name

(2,5-dioxopyrrolidin-1-yl) (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

InChIKey

NZUDTLHVKHXJJJ-ZDUSSCGKSA-N

INCHI

1S/C18H22N2O7/c1-18(2,3)26-17(25)19-13(10-11-4-6-12(21)7-5-11)16(24)27-20-14(22)8-9-15(20)23/h4-7,13,21H,8-10H2,1-3H3,(H,19,25)/t13-/m0/s1

SMILES isoméricas

CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)ON2C(=O)CCC2=O

PubChem CID

12790906

Peso molecular

378.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe 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
• Classe: 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 Amphetamines and derivatives 1-hydroxy-2-unsubstituted benzenoids Pyrrolidine-2-ones Dicarboximides Carbamate esters Lactams Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Tyrosine or derivatives - Phenylalanine or derivatives - Amphetamine or derivatives - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Pyrrolidone - 2-pyrrolidone - Benzenoid - Carbamic acid ester - Pyrrolidine - Dicarboximide - Lactam - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Azacycle - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 378.400 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 378.143 Da
• Monoisotopic Mass: 378.143 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 575.000
• 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