Boc-4-(acetyl-amino)-L-phenylalanine - ≥97% , CAS No.114117-42-9

CAS: 114117-42-9 Cat. No.: B356612 Peso molecular: 322.36 PubChem CID: 56777163

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504771453
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771453
• Sonrisas canónicas: CC(=O)NC1=CC=C(C=C1)CC(C(=O)O)NC(=O)OC(C)(C)C
• IUPAC Name: (2S)-3-(4-acetamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• InChIKey: ZVPYVOLFCSHVSR-ZDUSSCGKSA-N
• INCHI: 1S/C16H22N2O5/c1-10(19)17-12-7-5-11(6-8-12)9-13(14(20)21)18-15(22)23-16(2,3)4/h5-8,13H,9H2,1-4H3,(H,17,19)(H,18,22)(H,20,21)/t13-/m0/s1
• Isómeros SMILES: CC(=O)NC1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• PubChem CID: 56777163
• Peso molecular: 322.36

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 Acetanilides N-acetylarylamines Carbamate esters Acetamides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - 3-phenylpropanoic-acid - Amphetamine or derivatives - Acetanilide - N-acetylarylamine - Anilide - N-arylamide - Monocyclic benzene moiety - Benzenoid - Acetamide - Carbamic acid ester - Carboxamide group - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - 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

• Peso molecular: 322.360 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 322.153 Da
• Monoisotopic Mass: 322.153 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 436.000
• 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