Boc-d-2-bromophenylalanine - ≥96% , CAS No.261360-76-3

CAS: 261360-76-3 Cat. No.: B183235 Summenformel: C₁₄H₁₈BrNO₄ Molekulargewicht: 344.2 EG-Nummer: 880-823-7

GRADE & PURITY ≥96%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥96%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥96%

Namen und Kennungen

• Kanonisches Lächeln: CC(C)(C)OC(=O)NC(CC1=CC=CC=C1Br)C(=O)O
• IUPAC Name: (2R)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• InChIKey: XDJSTMCSOXSTGZ-LLVKDONJSA-N
• INCHI: 1S/C14H18BrNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-6-4-5-7-10(9)15/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1
• Isomere SMILES: CC(C)(C)OC(=O)N[C@H](CC1=CC=CC=C1Br)C(=O)O
• Molekulargewicht: 344.2
• Reaxy-Rn: 29883771
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29883771&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Amino acids and derivatives
          • Ebene6 Alpha amino acids and derivatives
            • Ebene7 Phenylalanine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: 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 Bromobenzenes Aryl bromides Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - 3-phenylpropanoic-acid - Amphetamine or derivatives - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 344.200 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 343.042 Da
• Monoisotopic Mass: 343.042 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 354.000
• 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