Boc-D-Phe(4-I)-OH - ≥98% , CAS No.176199-35-2

CAS: 176199-35-2 Cat. No.: B132289 Fórmula: C₁₄H₁₈INO₄ Peso molecular: 391.2 Beilstein Registry Number: 7518620

GRADE & PURITY ≥98%

Synonyms

Boc-4-iodo-D-phenylalanine;(R)-2-(Boc-amino)-3-(4-iodophenyl)propionic acid

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Boc-4-iodo-D-phenylalanine;(R)-2-(Boc-amino)-3-(4-iodophenyl)propionic acid

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

488196140

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488196140

Sonrisas canónicas

CC(C)(C)OC(=O)NC(CC1=CC=C(C=C1)I)C(=O)O

IUPAC Name

(2R)-3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

InChIKey

JZLZDBGQWRBTHN-LLVKDONJSA-N

INCHI

1S/C14H18INO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1

Isómeros SMILES

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

WGK Alemania

3

Peso molecular

391.2

Beilstein

7518620

Reaxy-Rn

2151502

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2151502&ln=

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: Amphetamines and derivatives Iodobenzenes Halogenated fatty acids Branched fatty acids Carbamate esters Organic carbonic acids and derivatives Vinyl iodides Monocarboxylic acids and derivatives Iodoalkenes Carboxylic acids Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - Amphetamine or derivatives - Iodobenzene - Halogenated fatty acid - Halobenzene - Branched fatty acid - Fatty acyl - Benzenoid - Monocyclic benzene moiety - Carbamic acid ester - Carbonic acid derivative - Iodoalkene - Haloalkene - Vinyl iodide - Vinyl halide - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Aromatic homomonocyclic 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

• Sensibilidad: Light sensitive
• Peso molecular: 391.200 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 391.028 Da
• Monoisotopic Mass: 391.028 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 346.000
• 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