N-(3-Indolylacetyl)-DL-aspartic acid - ≥97% , CAS No.32449-99-3

CAS: 32449-99-3 Cat. No.: N343365 Molecular Weight: 290.27

GRADE & PURITY ≥97%

Synonyms

D98CE291-68DC-4E7F-891B-9ED90D3E7D70 | SCHEMBL149555 | N-(1H-Indol-3-ylacetyl)-L-aspartic acid | N-[3-indolylacetyl]-dl-aspartic acid | 2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid | 2-(2-(1H-Indol-3-yl)acetamido)succinic acid | F74023 | L-N-(1H-Ind

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Synonyms

D98CE291-68DC-4E7F-891B-9ED90D3E7D70 | SCHEMBL149555 | N-(1H-Indol-3-ylacetyl)-L-aspartic acid | N-[3-indolylacetyl]-dl-aspartic acid | 2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid | 2-(2-(1H-Indol-3-yl)acetamido)succinic acid | F74023 | L-N-(1H-Ind

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504763092
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763092
• Canonical Smiles: C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CC(=O)O)C(=O)O
• IUPAC Name: 2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid
• InChIKey: VAFNMNRKDDAKRM-UHFFFAOYSA-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)
• Isomeric SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CC(=O)O)C(=O)O
• WGK Germany: 3
• Molecular Weight: 290.27
• Reaxy-Rn: 94248
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=94248&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 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-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 - 3-alkylindole - Indole - Indole or derivatives - Dicarboxylic acid or derivatives - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid - Azacycle - Organoheterocyclic compound - Carbonyl group - Organooxygen compound - Organonitrogen 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 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: aspartic acid derivative

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

• Sensitivity: light sensitive
• Melt Point(°C): 198° C (dec.)
• 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: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1