(2S)-2-[[[[(1R,2R)-2-Aminocyclohexyl]amino]thioxomethyl]amino]-N-(diphenylmethyl)-N,3,3-trimethylbutanamide - ≥98%,≥99%(ee) , CAS No.1421052-39-2

CAS: 1421052-39-2 Cat. No.: S281616 Molecular Weight: 466.7 PubChem CID: 71573917

GRADE & PURITY ≥98%,≥99%(ee)

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%, ≥99%(ee)

Legal Information

Sold in collaboration with Daicel for research purposes only.

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98%, ≥99%(ee)

Names and Identifiers

• Pubchem Sid: 504772166
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772166
• Canonical Smiles: CC(C)(C)C(C(=O)N(C)C(C1=CC=CC=C1)C2=CC=CC=C2)NC(=S)NC3CCCCC3N
• IUPAC Name: (2S)-2-[[(1R,2R)-2-aminocyclohexyl]carbamothioylamino]-N-benzhydryl-N,3,3-trimethylbutanamide
• InChIKey: SBIFZNWYUGRUDF-CQOQZXRMSA-N
• INCHI: 1S/C27H38N4OS/c1-27(2,3)24(30-26(33)29-22-18-12-11-17-21(22)28)25(32)31(4)23(19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5-10,13-16,21-24H,11-12,17-18,28H2,1-4H3,(H2,29,30,33)/t21-,22-,24-/m1/s1
• Isomeric SMILES: CC(C)(C)[C@@H](C(=O)N(C)C(C1=CC=CC=C1)C2=CC=CC=C2)NC(=S)N[C@@H]3CCCC[C@H]3N
• PubChem CID: 71573917
• Molecular Weight: 466.7

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Valine and derivatives Alpha amino acid amides Cyclohexylamines N-acyl amines Tertiary carboxylic acid amides Thioureas Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Valine or derivatives - Diphenylmethane - Alpha-amino acid amide - Alpha-amino acid or derivatives - Cyclohexylamine - N-acyl-amine - Tertiary carboxylic acid amide - Thiourea - Carboxamide group - Amino acid or derivatives - Carboxylic acid derivative - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Hydrocarbon derivative - Organic oxide - Carbonyl group - Amine - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

• Molecular Weight: 466.700 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 466.277 Da
• Monoisotopic Mass: 466.277 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 619.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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