F-amidine , CAS No.877617-45-3

CAS: 877617-45-3 Cat. No.: F997576 분자식: C₁₄H₁₉FN₄O₂ 분자량: 294.32 PubChem CID: 11589584

Storage

Room temperature

Specifications

보관 조건

Room temperature

작업 유형

INHIBITOR

이름과 식별자

정식 스마일

C1=CC=C(C=C1)C(=O)NC(CCCN=C(CF)N)C(=O)N

IUPAC Name

N-[(2S)-1-amino-5-[(1-amino-2-fluoroethylidene)amino]-1-oxopentan-2-yl]benzamide

InChIKey

OLFDULIIJWCYCK-NSHDSACASA-N

INCHI

1S/C14H19FN4O2/c15-9-12(16)18-8-4-7-11(13(17)20)19-14(21)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H2,16,18)(H2,17,20)(H,19,21)/t11-/m0/s1

이성체 SMILES

C1=CC=C(C=C1)C(=O)N[C@@H](CCCN=C(CF)N)C(=O)N

PubChem CID

11589584

분자량

294.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Hippuric acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: Hippuric acids and derivatives
• Alternative Parents: N-acyl-alpha amino acids and derivatives Benzoyl derivatives Fatty amides Secondary carboxylic acid amides Primary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Carboximidamides Carboxamidines Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - Hippuric acid or derivatives - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Benzoyl - Fatty acyl - Fatty amide - Secondary carboxylic acid amide - Primary carboxylic acid amide - Carboxamide group - Amidine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Carboxylic acid amidine - Carboxylic acid derivative - Alkyl fluoride - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as hippuric acids and derivatives. These are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine.
• 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: 294.320 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 294.149 Da
• Monoisotopic Mass: 294.149 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 381.000
• 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