GRADE & PURITY ≥95%

Synonyms

4-oxo-4-phenylaminobutenoic acid | 2-Butenoic acid, 4-oxo-4-(phenylamino)-, (Z)- | BB 0218472 | (2z)-4-anilino-4-oxobut-2-enoic acid | DTXSID50876272 | 3-(Phenylcarbamoyl)acrylic acid | (2Z)-4-Anilino-4-oxo-2-butenoic acid # | (2Z)-4-Oxo-4-(phenylamino)-2

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-oxo-4-phenylaminobutenoic acid | 2-Butenoic acid, 4-oxo-4-(phenylamino)-, (Z)- | BB 0218472 | (2z)-4-anilino-4-oxobut-2-enoic acid | DTXSID50876272 | 3-(Phenylcarbamoyl)acrylic acid | (2Z)-4-Anilino-4-oxo-2-butenoic acid # | (2Z)-4-Oxo-4-(phenylamino)-2

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504760599
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760599
• Canonical Smiles: C1=CC=C(C=C1)NC(=O)C=CC(=O)O
• IUPAC Name: (Z)-4-anilino-4-oxobut-2-enoic acid
• InChIKey: WHZLCOICKHIPRL-SREVYHEPSA-N
• INCHI: 1S/C10H9NO3/c12-9(6-7-10(13)14)11-8-4-2-1-3-5-8/h1-7H,(H,11,12)(H,13,14)/b7-6-
• Isomeric SMILES: C1=CC=C(C=C1)NC(=O)/C=C\C(=O)O
• Molecular Weight: 191.188
• Reaxy-Rn: 2937420
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2937420&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: N-arylamides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anilide - N-arylamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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

Associated Targets(non-human)

NMT1 Peptide N-myristoyltransferase 1 (193 Activities)

Discover Target: NMT1

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Nannizzia gypsea (2039 Activities)

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Aspergillus flavus (8875 Activities)

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Aspergillus niger (16508 Activities)

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Saccharomyces cerevisiae (19171 Activities)

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Pichia kudriavzevii (7448 Activities)

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Kluyveromyces marxianus (909 Activities)

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Aspergillus fumigatus (16427 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Nakaseomyces glabratus (9108 Activities)

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Candida parapsilosis (8521 Activities)

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Candida tropicalis (8381 Activities)

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Trichophyton rubrum (3646 Activities)

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Clavispora lusitaniae (671 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 176-178°C
• Molecular Weight: 191.180 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 191.058 Da
• Monoisotopic Mass: 191.058 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 242.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1