N-2-Nitrophenylsulfenyl-L-alanine Dicyclohexylammonium Salt - ≥98%(HPLC) , CAS No.7675-46-9

CAS: 7675-46-9 Cat. No.: N159047 Molecular Weight: 423.57

GRADE & PURITY ≥98%(HPLC)

Synonyms

n-2-nitrophenylsulfenyl-l-alaninedicyclohexylammoniumsalt | MFCD00066085 | N-(2-Nitrophenylsulfenyl)-L-alanine (dicyclohexylammonium) salt, crystalline | N-2-Nitrophenylsulfenyl-L-alanine dicyclohexylammonium salt (Nps-L-Ala-OH.DCHA) | N-((2-Nitrophenyl)t

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

n-2-nitrophenylsulfenyl-l-alaninedicyclohexylammoniumsalt | MFCD00066085 | N-(2-Nitrophenylsulfenyl)-L-alanine (dicyclohexylammonium) salt, crystalline | N-2-Nitrophenylsulfenyl-L-alanine dicyclohexylammonium salt (Nps-L-Ala-OH.DCHA) | N-((2-Nitrophenyl)t

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504771469
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771469
• Canonical Smiles: CC(C(=O)O)NSC1=CC=CC=C1[N+](=O)[O-].C1CCC(CC1)NC2CCCCC2
• IUPAC Name: N-cyclohexylcyclohexanamine;(2S)-2-[(2-nitrophenyl)sulfanylamino]propanoic acid
• InChIKey: LGTGUPPUIQQLBP-ZCMDIHMWSA-N
• INCHI: 1S/C12H23N.C9H10N2O4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-6(9(12)13)10-16-8-5-3-2-4-7(8)11(14)15/h11-13H,1-10H2;2-6,10H,1H3,(H,12,13)/t;6-/m.0/s1
• Isomeric SMILES: C[C@@H](C(=O)O)NSC1=CC=CC=C1[N+](=O)[O-].C1CCC(CC1)NC2CCCCC2
• Molecular Weight: 423.57
• Reaxy-Rn: 4087192
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4087192&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 Alanine 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: Alanine and derivatives
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Cyclohexylamines Quaternary ammonium salts Carboxylic acid salts Sulfenyl compounds Carboxylic acids Propargyl-type 1,3-dipolar organic compounds Dialkylamines Monocarboxylic acids and derivatives Organic oxoazanium compounds Organosulfenic acid amides Hydrocarbon derivatives Organic zwitterions Organic oxides Carbonyl compounds Organic salts
• Molecular Framework: Not available
• Substituents: Alanine or derivatives - Nitrobenzene - Nitroaromatic compound - Cyclohexylamine - Monocyclic benzene moiety - Benzenoid - Quaternary ammonium salt - Carboxylic acid salt - C-nitro compound - Organic nitro compound - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Organic oxoazanium - Organic 1,3-dipolar compound - Organosulfenic acid amide - Sulfenyl compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carbonyl group - Organic salt - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Amine - Organic oxide - Organic zwitterion - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alanine and derivatives. These are compounds containing alanine or a derivative thereof resulting from reaction of alanine 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]: -55° (C=2,MeOH)
• Melt Point(°C): 176 °C
• Molecular Weight: 423.600 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 423.219 Da
• Monoisotopic Mass: 423.219 Da
• Topological Polar Surface Area: 132.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 385.000
• 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: 2

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