(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 Molecular Weight: 505.52 EC Number: 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

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-

Specifications & Purity

≥97%

Storage

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

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric 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
• Molecular Weight: 505.52

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class 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
• Class: 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
• Description: 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

Chemical and Physical Properties

• Specific Rotation[α]: [α]20/D -57.0°, c = 1 in chloroform
• Melt Point(°C): 147-152 °C
• Molecular Weight: 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