N-(4-Nitrophenylsulfonyl)-L-phenylalanine - ≥98% , CAS No.64501-87-7

CAS: 64501-87-7 Cat. No.: N159669 Molecular Weight: 350.35

GRADE & PURITY ≥98%

Synonyms

N-[(4-Nitrophenyl)sulfonyl]phenylalanine # | (S)-2-(4-Nitrophenylsulfonamido)-3-phenylpropanoic acid | (2S)-2-(4-NITROBENZENESULFONAMIDO)-3-PHENYLPROPANOIC ACID | JVHRPLXWZFPXIJ-AWEZNQCLSA-N | DTXSID50427081 | HY-W141793 | (2S)-2-[(4-nitrophenyl)sulfonyla

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

N-[(4-Nitrophenyl)sulfonyl]phenylalanine # | (S)-2-(4-Nitrophenylsulfonamido)-3-phenylpropanoic acid | (2S)-2-(4-NITROBENZENESULFONAMIDO)-3-PHENYLPROPANOIC ACID | JVHRPLXWZFPXIJ-AWEZNQCLSA-N | DTXSID50427081 | HY-W141793 | (2S)-2-[(4-nitrophenyl)sulfonyla

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504764604
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764604
• Canonical Smiles: C1=CC=C(C=C1)CC(C(=O)O)NS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]
• IUPAC Name: (2S)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
• InChIKey: JVHRPLXWZFPXIJ-AWEZNQCLSA-N
• INCHI: 1S/C15H14N2O6S/c18-15(19)14(10-11-4-2-1-3-5-11)16-24(22,23)13-8-6-12(7-9-13)17(20)21/h1-9,14,16H,10H2,(H,18,19)/t14-/m0/s1
• Isomeric SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)O)NS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]
• Molecular Weight: 350.35
• Reaxy-Rn: 3012408
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3012408&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class 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
• Class: 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 Benzenesulfonamides Benzenesulfonyl compounds Nitrobenzenes Nitroaromatic compounds Organosulfonamides Aminosulfonyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organic salts Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - 3-phenylpropanoic-acid - Amphetamine or derivatives - Benzenesulfonamide - Nitrobenzene - Benzenesulfonyl group - Nitroaromatic compound - Monocyclic benzene moiety - Organosulfonic acid amide - Benzenoid - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic nitro compound - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxoazanium - Organic nitrogen compound - Organic salt - Organonitrogen compound - Organooxygen compound - Organic oxide - Organosulfur compound - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organic cation - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Specific Rotation[α]: -19° (C=3,Acetone)
• Melt Point(°C): 169 °C
• Molecular Weight: 350.300 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 350.057 Da
• Monoisotopic Mass: 350.057 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 539.000
• 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