(S)-2-[[3,5-Bis(trifluoromethyl)phenyl]thioureido]-N-benzyl-N,3,3-trimethylbutanamide - ≥97% , CAS No.959979-30-7

CAS: 959979-30-7 Cat. No.: S281590 Peso molecular: 505.52 Número EC: 688-201-5 PubChem CID: 44541120

GRADE & PURITY ≥97%

Synonyms

(S)-2-[[3,5-Bis(trifluoromethyl)phenyl]thioureido]-N-benzyl-N,3,3-trimethylbutanamide, 97% | AKOS037651412 | doi:10.14272/LTFFYVVCUVYZPE-GOSISDBHSA-N.1 | D77218 | MFCD10567031 | N-Benzyl-N~2~-{[3,5-bis(trifluoromethyl)phenyl]carbamothioyl}-N,3-dimethyl-L-

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

(S)-2-[[3, 5-Bis(trifluoromethyl)phenyl]thioureido]-N-benzyl-N, 3, 3-trimethylbutanamide, 97% | AKOS037651412 | doi:10.14272/LTFFYVVCUVYZPE-GOSISDBHSA-N.1 | D77218 | MFCD10567031 | N-Benzyl-N~2~-{[3, 5-bis(trifluoromethyl)phenyl]carbamothioyl}-N, 3-dimethyl-L-

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Protected from light, Argon charged

Enviado en

Wet ice

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

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)C(C(=O)N(C)CC1=CC=CC=C1)NC(=S)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F
• IUPAC Name: (2S)-N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N,3,3-trimethylbutanamide
• InChIKey: LTFFYVVCUVYZPE-GOSISDBHSA-N
• INCHI: 1S/C23H25F6N3OS/c1-21(2,3)18(19(33)32(4)13-14-8-6-5-7-9-14)31-20(34)30-17-11-15(22(24,25)26)10-16(12-17)23(27,28)29/h5-12,18H,13H2,1-4H3,(H2,30,31,34)/t18-/m1/s1
• Isómeros SMILES: CC(C)(C)[C@@H](C(=O)N(C)CC1=CC=CC=C1)NC(=S)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F
• PubChem CID: 44541120
• Peso molecular: 505.52

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Valine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Valine and derivatives
• Alternative Parents: Alpha amino acid amides Trifluoromethylbenzenes N-phenylthioureas N-acyl amines Tertiary carboxylic acid amides Thioureas Tertiary amines Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Valine or derivatives - Alpha-amino acid amide - Trifluoromethylbenzene - N-phenylthiourea - Monocyclic benzene moiety - N-acyl-amine - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Thiourea - Tertiary amine - Alkyl fluoride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Amine - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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

• Rotación específica [α]: [α]20/D -57.0°, c = 1 in chloroform
• Punto de fusión (°C): 147-152 °C
• Peso molecular: 505.500 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 505.162 Da
• Monoisotopic Mass: 505.162 Da
• Topological Polar Surface Area: 76.500 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 678.000
• 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