AC-Glu-pna - ≥97% , CAS No.41149-11-5

CAS: 41149-11-5 Cat. No.: A947293 Molecular Weight: 309.27 PubChem CID: 7408460

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(=O)NC(CCC(=O)O)C(=O)NC1=CC=C(C=C1)[N+](=O)[O-]
• IUPAC Name: (4S)-4-acetamido-5-(4-nitroanilino)-5-oxopentanoic acid
• InChIKey: SDTVKGSMFQVLAM-NSHDSACASA-N
• INCHI: 1S/C13H15N3O6/c1-8(17)14-11(6-7-12(18)19)13(20)15-9-2-4-10(5-3-9)16(21)22/h2-5,11H,6-7H2,1H3,(H,14,17)(H,15,20)(H,18,19)/t11-/m0/s1
• Isomeric SMILES: CC(=O)N[C@@H](CCC(=O)O)C(=O)NC1=CC=C(C=C1)[N+](=O)[O-]
• PubChem CID: 7408460
• Molecular Weight: 309.27

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 Glutamic acid 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: Glutamic acid and derivatives
• Alternative Parents: N-acyl-alpha amino acids and derivatives Alpha amino acid amides Anilides Nitrobenzenes Nitroaromatic compounds N-arylamides Fatty amides Acetamides Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organic oxoazanium compounds Monocarboxylic acids and derivatives Organic zwitterions Organic salts Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Glutamic acid or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Nitrobenzene - Anilide - Nitroaromatic compound - N-arylamide - Monocyclic benzene moiety - Fatty acyl - Fatty amide - Benzenoid - Acetamide - Organic nitro compound - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Carboxylic acid - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organic salt - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Organic zwitterion - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as glutamic acid and derivatives. These are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid 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

• Molecular Weight: 309.270 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 309.096 Da
• Monoisotopic Mass: 309.096 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 440.000
• 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