Talotrexin , CAS No.113857-87-7

CAS: 113857-87-7 Cat. No.: T1356280 Peso molecular: 573.6

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C(=C1)C(=O)NCCC[C@@H](C(=O)O)NC(=O)C2=CC=C(C=C2)NCC3=CN=C4C(=N3)C(=NC(=N4)N)N)C(=O)O
• IUPAC Name: 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid
• InChIKey: NYQPLPNEESYGNO-IBGZPJMESA-N
• INCHI: 1S/C27H27N9O6/c28-21-20-22(36-27(29)35-21)32-13-16(33-20)12-31-15-9-7-14(8-10-15)23(37)34-19(26(41)42)6-3-11-30-24(38)17-4-1-2-5-18(17)25(39)40/h1-2,4-5,7-10,13,19,31H,3,6,11-12H2,(H,30,38)(H,34,37)(H,39,40)(H,41,42)(H4,28,29,32,35,36)/t19-/m0/s1
• Peso molecular: 573.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Hippuric acids and derivatives
            • Level7 Hippuric acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides - Hippuric acids and derivatives
• Direct Parent: Hippuric acids
• Alternative Parents: N-acyl-alpha amino acids Aminobenzamides Pteridines and derivatives Benzoic acids Aniline and substituted anilines Benzoyl derivatives Phenylalkylamines Secondary alkylarylamines Aminopyrimidines and derivatives Pyrazines Imidolactams Dicarboxylic acids and derivatives Heteroaromatic compounds Secondary carboxylic acid amides Amino acids Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds Primary amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hippuric acid - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - Alpha-amino acid or derivatives - Pteridine - Aminobenzamide - Aminobenzoic acid or derivatives - Benzoic acid - Phenylalkylamine - Aniline or substituted anilines - Benzoyl - Aralkylamine - Secondary aliphatic/aromatic amine - Aminopyrimidine - Imidolactam - Pyrazine - Dicarboxylic acid or derivatives - Pyrimidine - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Amino acid - Amino acid or derivatives - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Carboxylic acid - Secondary amine - Organic nitrogen compound - Organonitrogen compound - Carbonyl group - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as hippuric acids. These are compounds containing hippuric acid, which consists of a 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

Propiedades químicas y físicas

• Peso molecular: 573.600 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 12
• Exact Mass: 573.208 Da
• Monoisotopic Mass: 573.208 Da
• Topological Polar Surface Area: 248.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 949.000
• 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