N-(1-Naphthalenesulfonyl)-L-phenylalanine - ≥98%(T) , CAS No.90291-46-6

CAS: 90291-46-6 Cat. No.: N159668 Molecular Weight: 355.41

GRADE & PURITY ≥98%(T)

Synonyms

NWHURKYFYGKGRT-KRWDZBQOSA-N | N-(Naphthalene-1-sulfonyl)-L-phenylalanine | DTXSID70623462 | HY-W141792 | N0579 | N-(1-Naphthalenesulfonyl)-L-phenylalanine | (2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoic acid | T73054 | (S)-2-(Naphthalene-1-sulfo

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

NWHURKYFYGKGRT-KRWDZBQOSA-N | N-(Naphthalene-1-sulfonyl)-L-phenylalanine | DTXSID70623462 | HY-W141792 | N0579 | N-(1-Naphthalenesulfonyl)-L-phenylalanine | (2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoic acid | T73054 | (S)-2-(Naphthalene-1-sulfo

Specifications & Purity

≥98%(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(T)

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CC(C(=O)O)NS(=O)(=O)C2=CC=CC3=CC=CC=C32
• IUPAC Name: (2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoic acid
• InChIKey: NWHURKYFYGKGRT-KRWDZBQOSA-N
• INCHI: 1S/C19H17NO4S/c21-19(22)17(13-14-7-2-1-3-8-14)20-25(23,24)18-12-6-10-15-9-4-5-11-16(15)18/h1-12,17,20H,13H2,(H,21,22)/t17-/m0/s1
• Isomeric SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)O)NS(=O)(=O)C2=CC=CC3=CC=CC=C32
• Molecular Weight: 355.41
• Reaxy-Rn: 5992966
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5992966&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: 1-naphthalene sulfonic acids and derivatives 1-naphthalene sulfonamides Phenylpropanoic acids Amphetamines and derivatives Organosulfonamides Aminosulfonyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Phenylalanine or derivatives - 1-naphthalene sulfonamide - Naphthalene sulfonamide - 1-naphthalene sulfonic acid or derivatives - Naphthalene sulfonic acid or derivatives - 3-phenylpropanoic-acid - Amphetamine or derivatives - Naphthalene - Benzenoid - Monocyclic benzene moiety - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organosulfur compound - Organic nitrogen compound - Aromatic homopolycyclic 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]: -33° (C=3,Acetone)
• Melt Point(°C): 141 °C
• Molecular Weight: 355.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 355.088 Da
• Monoisotopic Mass: 355.088 Da
• Topological Polar Surface Area: 91.900 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 550.000
• 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