A-216546 free base - ≥98% , CAS No.212481-66-8

CAS: 212481-66-8 Cat. No.: A1007580 Molecular Weight: 532.700 EC Number: 860-920-0

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Action Type

ANTAGONIST

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CC(C)(C)CCC)C(=O)O)C2=CC3=C(C(=C2)OC)OCO3
• IUPAC Name: (2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
• InChIKey: OAEWNSKRLBVVBV-QSEAXJEQSA-N
• INCHI: 1S/C30H48N2O6/c1-7-10-13-31(14-11-8-2)26(33)19-32-18-22(21-15-24(36-6)28-25(16-21)37-20-38-28)27(29(34)35)23(32)17-30(4,5)12-9-3/h15-16,22-23,27H,7-14,17-20H2,1-6H3,(H,34,35)/t22-,23+,27-/m1/s1
• Molecular Weight: 532.700

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

• 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
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Benzodioxoles Pyrrolidine carboxylic acids Anisoles Alkyl aryl ethers Aralkylamines N-alkylpyrrolidines Tertiary carboxylic acid amides Trialkylamines Amino acids Oxacyclic compounds Acetals Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Benzodioxole - Anisole - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Alkyl aryl ether - Aralkylamine - N-alkylpyrrolidine - Benzenoid - Pyrrolidine - Tertiary carboxylic acid amide - Carboxamide group - Amino acid - Tertiary amine - Tertiary aliphatic amine - Oxacycle - Organoheterocyclic compound - Azacycle - Acetal - Carboxylic acid - Monocarboxylic acid or derivatives - Ether - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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: 532.700 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 15
• Exact Mass: 532.351 Da
• Monoisotopic Mass: 532.351 Da
• Topological Polar Surface Area: 88.500 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 753.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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