Abt-224 , CAS No.287399-47-7

CAS: 287399-47-7 Cat. No.: A1225217 PubChem CID: 9822171

Storage

Room temperature

Shipped In

Normal

Specifications

보관 조건

Room temperature

배송

Normal

이름과 식별자

• 정식 스마일: CCCCOC(=O)CN1CCC(CC1)NC(=O)C2=CC(=C(C=C2OC)N)Cl
• IUPAC Name: butyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]acetate
• InChIKey: AQMLPMSSCWTNNN-UHFFFAOYSA-N
• INCHI: 1S/C19H28ClN3O4/c1-3-4-9-27-18(24)12-23-7-5-13(6-8-23)22-19(25)14-10-15(20)16(21)11-17(14)26-2/h10-11,13H,3-9,12,21H2,1-2H3,(H,22,25)
• 이성체 SMILES: CCCCOC(=O)CN1CCC(CC1)NC(=O)C2=CC(=C(C=C2OC)N)Cl
• 대체 CAS: 287399-47-7
• PubChem CID: 9822171
• MeSH 용어: AU-224;butyl 4-((4-amino-5-chloro-2-methoxybenzoyl)amino)-1-piperidineacetate

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: 3-halobenzoic acids and derivatives Aminobenzamides Aminophenyl ethers Benzamides Methoxyanilines Phenoxy compounds Anisoles Benzoyl derivatives Methoxybenzenes Alkyl aryl ethers Chlorobenzenes Piperidines Aryl chlorides Secondary carboxylic acid amides Trialkylamines Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Carbonyl compounds Organic oxides Organochlorides Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Aminobenzoic acid or derivatives - Aminobenzamide - Benzoic acid or derivatives - Benzamide - Methoxyaniline - Aminophenyl ether - Aniline or substituted anilines - Anisole - Methoxybenzene - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Halobenzene - Chlorobenzene - Aryl chloride - Benzenoid - Monocyclic benzene moiety - Aryl halide - Piperidine - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Ether - Organochloride - Organonitrogen compound - Organooxygen compound - Primary amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Carbonyl group - Amine - Organic oxide - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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

화학 및 물리적 특성

• 분자량: 397.900 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 397.177 Da
• Monoisotopic Mass: 397.177 Da
• Topological Polar Surface Area: 93.900 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 486.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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