n-alpha-phthalyl-l-asparagine - ≥97% , CAS No.42406-52-0

CAS: 42406-52-0 Cat. No.: N700200 PubChem CID: 2756321

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=O)N(C2=O)C(CC(=O)N)C(=O)O
• IUPAC Name: (2S)-4-amino-2-(1,3-dioxoisoindol-2-yl)-4-oxobutanoic acid
• InChIKey: FXHJNPKWNYXBKP-QMMMGPOBSA-N
• INCHI: 1S/C12H10N2O5/c13-9(15)5-8(12(18)19)14-10(16)6-3-1-2-4-7(6)11(14)17/h1-4,8H,5H2,(H2,13,15)(H,18,19)/t8-/m0/s1
• Isomeric SMILES: C1=CC=C2C(=C1)C(=O)N(C2=O)[C@@H](CC(=O)N)C(=O)O
• Alternate CAS: 42406-52-0
• PubChem CID: 2756321

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 Asparagine 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: Asparagine and derivatives
• Alternative Parents: Indolyl carboxylic acids and derivatives Phthalimides Indoles Isoindoles Benzenoids Fatty amides N-substituted carboxylic acid imides Primary carboxylic acid amides Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Asparagine or derivatives - Indolyl carboxylic acid derivative - Phthalimide - Isoindolone - Isoindole - Isoindole or derivatives - Isoindoline - Indole - Carboxylic acid imide, n-substituted - Fatty amide - Benzenoid - Fatty acyl - Carboxylic acid imide - Carboxamide group - Primary carboxylic acid amide - Azacycle - Carboxylic acid - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as asparagine and derivatives. These are compounds containing asparagine or a derivative thereof resulting from reaction of asparagine 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: 262.220 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 262.059 Da
• Monoisotopic Mass: 262.059 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 423.000
• 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