L-Alanine 4-nitroanilide hydrochloride - ≥99% , CAS No.31796-55-1

CAS: 31796-55-1 Cat. No.: A117938 Molecular Weight: 245.66 Beilstein Registry Number: 6303731 EC Number: 250-811-0

GRADE & PURITY ≥99%

Synonyms

N1-(4-Nitrophenyl)alaninamide hydrochloride | L-Alanine 4-nitroanilide hydrochloride | Propanamide, 2-amino-N-(4-nitrophenyl)-, monohydrochloride, (2S)- | DTXSID60185660 | A-4525 | H-Ala-pNA.HCl | L-2-Amino-4'-nitropropionanilide hydrochloride | L-Alanine

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

protease substrate

Specifications

Synonyms

N1-(4-Nitrophenyl)alaninamide hydrochloride | L-Alanine 4-nitroanilide hydrochloride | Propanamide, 2-amino-N-(4-nitrophenyl)-, monohydrochloride, (2S)- | DTXSID60185660 | A-4525 | H-Ala-pNA.HCl | L-2-Amino-4'-nitropropionanilide hydrochloride | L-Alanine

Specifications & Purity

≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488194064
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194064
• Canonical Smiles: CC(C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])N.Cl
• IUPAC Name: (2S)-2-amino-N-(4-nitrophenyl)propanamide;hydrochloride
• InChIKey: YEXRLSXNWLNHQR-RGMNGODLSA-N
• INCHI: 1S/C9H11N3O3.ClH/c1-6(10)9(13)11-7-2-4-8(5-3-7)12(14)15;/h2-6H,10H2,1H3,(H,11,13);1H/t6-;/m0./s1
• Isomeric SMILES: C[C@@H](C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])N.Cl
• WGK Germany: 3
• Molecular Weight: 245.66
• Beilstein: 6303731
• Reaxy-Rn: 3737763
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3737763&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 Alpha amino acid amides

• 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: Alpha amino acid amides
• Alternative Parents: Alanine and derivatives Nitrobenzenes Anilides Nitroaromatic compounds N-arylamides Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organic zwitterions Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid amide - Alanine or derivatives - Nitrobenzene - Anilide - Nitroaromatic compound - N-arylamide - Monocyclic benzene moiety - Benzenoid - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Amine - Primary aliphatic amine - Organic nitrogen compound - Carbonyl group - Organic zwitterion - Hydrocarbon derivative - Hydrochloride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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

• Molecular Weight: 245.660 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 245.057 Da
• Monoisotopic Mass: 245.057 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 243.000
• 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

XLogP3

References

1. Mingyue Zhang, Jiani Pu, Yushan Cui, Jianan Sun, Hao Dong, Xiangzhao Mao.  (2024)  In Silico Enzymolysis-Guided Mining of Aminopeptidases with Molecular Insights into Their Substrate Specificity Mechanism.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:39635764] [10.1021/acs.jafc.4c07713]