(S)-3-Amino-3-(1H-indol-3-yl)propanoic acid - ≥95% , CAS No.329013-06-1

CAS: 329013-06-1 Cat. No.: S1238682 Molecular Weight: 204.22

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=CN2)[C@H](CC(=O)O)N
• IUPAC Name: (3S)-3-amino-3-(1H-indol-3-yl)propanoic acid
• InChIKey: VCQANZIIRHWOIU-VIFPVBQESA-N
• INCHI: 1S/C11H12N2O2/c12-9(5-11(14)15)8-6-13-10-4-2-1-3-7(8)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
• Molecular Weight: 204.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indolyl carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolyl carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolyl carboxylic acids and derivatives
• Alternative Parents: Beta amino acids and derivatives 3-alkylindoles Aralkylamines Substituted pyrroles Benzenoids Quaternary ammonium salts Heteroaromatic compounds Carboxylic acid salts Carboxylic acids Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic zwitterions Carbonyl compounds Organic oxides Organic salts Monoalkylamines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolyl carboxylic acid derivative - Beta amino acid or derivatives - 3-alkylindole - Indole - Aralkylamine - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Quaternary ammonium salt - Carboxylic acid salt - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organonitrogen compound - Organic nitrogen compound - Primary aliphatic amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Organooxygen compound - Carbonyl group - Organic salt - Organic zwitterion - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. These are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.
• 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: 204.220 g/mol
• XLogP3: -1.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 204.09 Da
• Monoisotopic Mass: 204.09 Da
• Topological Polar Surface Area: 79.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 245.000
• 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