N-(tert-Butoxycarbonyl)-3,4-difluoro-L-phenylalanine - ≥95% , CAS No.198474-90-7

CAS: 198474-90-7 Cat. No.: B133167 Peso molecular: 301.29 Beilstein Registry Number: 8566144

GRADE & PURITY ≥95%

Synonyms

Boc-Phe(3,4-F)-OH | MFCD00672518 | (2S)-2-(tert-butoxycarbonylamino)-3-(3,4-difluorophenyl)propanoic acid;Boc-3,4-Difluoro-L-phenylalanine | Dichloro(3-chloropropyl)methylsilane, 98% | L-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-3,4-difluoro- | 3,3-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Boc-Phe(3, 4-F)-OH | MFCD00672518 | (2S)-2-(tert-butoxycarbonylamino)-3-(3, 4-difluorophenyl)propanoic acid;Boc-3, 4-Difluoro-L-phenylalanine | Dichloro(3-chloropropyl)methylsilane, 98% | L-Phenylalanine, N-[(1, 1-dimethylethoxy)carbonyl]-3, 4-difluoro- | 3, 3-

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 504764644
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764644
• Sonrisas canónicas: CC(C)(C)OC(=O)NC(CC1=CC(=C(C=C1)F)F)C(=O)O
• IUPAC Name: (2S)-3-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• InChIKey: CYAOPVHXASZUDE-NSHDSACASA-N
• INCHI: 1S/C14H17F2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)7-8-4-5-9(15)10(16)6-8/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1
• Isómeros SMILES: CC(C)(C)OC(=O)N[C@@H](CC1=CC(=C(C=C1)F)F)C(=O)O
• WGK Alemania: 3
• Peso molecular: 301.29
• Beilstein: 8566144
• Reaxy-Rn: 52592487
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=52592487&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: Phenylpropanoic acids Amphetamines and derivatives Fluorobenzenes Aryl fluorides Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - 3-phenylpropanoic-acid - Amphetamine or derivatives - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen 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

• Solubilidad: Slightly soluble in Methanol
• Rotación específica [α]: 5° (C=1,MeOH)
• Punto de fusión (°C): 83°C
• Peso molecular: 301.290 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 301.113 Da
• Monoisotopic Mass: 301.113 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 384.000
• 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