L-Aspartic acid， N-[2-(1H-indol-3-yl)acetyl]- - ≥97% , CAS No.2456-73-7

CAS: 2456-73-7 Cat. No.: L769600 PubChem CID: 446620

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CC(=O)O)C(=O)O
• IUPAC Name: (2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid
• InChIKey: VAFNMNRKDDAKRM-NSHDSACASA-N
• INCHI: 1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m0/s1
• Isomeric SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)N[C@@H](CC(=O)O)C(=O)O
• Alternate CAS: 2456-73-7
• PubChem CID: 446620
• MeSH Entry Terms: IAASP;indoleacetylaspartate;indolyl-3-aspartic acid;indolyl-3-aspartic acid, 1-(14)C-labeled

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 Aspartic 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: Aspartic acid and derivatives
• Alternative Parents: N-acyl-L-alpha-amino acids 3-alkylindoles Substituted pyrroles Dicarboxylic acids and derivatives Benzenoids Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aspartic acid or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - N-acyl-l-alpha-amino acid - 3-alkylindole - Indole - Indole or derivatives - Dicarboxylic acid or derivatives - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid - Organoheterocyclic compound - Azacycle - Organopnictogen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aspartic acid and derivatives. These are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic 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: 290.270 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 290.09 Da
• Monoisotopic Mass: 290.09 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 426.000
• 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