(2S)-2-[[[[(1R,2R)-2-Aminocyclohexyl]amino]thioxomethyl]amino]-N,3,3-trimethyl-N-(phenylmethyl)butanamide - ≥98%,≥99%(ee) , CAS No.479423-21-7

CAS: 479423-21-7 Cat. No.: S281517 Molecular Weight: 390.6 EC Number: 637-161-7 PubChem CID: 57332980

GRADE & PURITY ≥98%,≥99%(ee)

Synonyms

(2S)-2-({[(1R,2R)-2-AMINOCYCLOHEXYL]CARBAMOTHIOYL}AMINO)-N-BENZYL-N,3,3-TRIMETHYLBUTANAMIDE | Butanamide, 2-[[[[(1R,2R)-2-aminocyclohexyl]amino]thioxomethyl]amino]-N,3,3-trimethyl-N-(phenylmethyl)-, (2S)- | (S)-2-[[(1R,2R)-2-Aminocyclohexyl]thioureido]-N-

Storage

Room temperature

Specifications

Synonyms

(2S)-2-({[(1R, 2R)-2-AMINOCYCLOHEXYL]CARBAMOTHIOYL}AMINO)-N-BENZYL-N, 3, 3-TRIMETHYLBUTANAMIDE | Butanamide, 2-[[[[(1R, 2R)-2-aminocyclohexyl]amino]thioxomethyl]amino]-N, 3, 3-trimethyl-N-(phenylmethyl)-, (2S)- | (S)-2-[[(1R, 2R)-2-Aminocyclohexyl]thioureido]-N-

Specifications & Purity

≥98%, ≥99%(ee)

Legal Information

Sold in collaboration with Daicel for research purposes only.

Storage

Room temperature

Purity

≥98%, ≥99%(ee)

Names and Identifiers

• Pubchem Sid: 504771544
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771544
• Canonical Smiles: CC(C)(C)C(C(=O)N(C)CC1=CC=CC=C1)NC(=S)NC2CCCCC2N
• IUPAC Name: (2S)-2-[[(1R,2R)-2-aminocyclohexyl]carbamothioylamino]-N-benzyl-N,3,3-trimethylbutanamide
• InChIKey: CNEVMNSDRMDKFO-KZNAEPCWSA-N
• INCHI: 1S/C21H34N4OS/c1-21(2,3)18(19(26)25(4)14-15-10-6-5-7-11-15)24-20(27)23-17-13-9-8-12-16(17)22/h5-7,10-11,16-18H,8-9,12-14,22H2,1-4H3,(H2,23,24,27)/t16-,17-,18-/m1/s1
• Isomeric SMILES: CC(C)(C)[C@@H](C(=O)N(C)CC1=CC=CC=C1)NC(=S)N[C@@H]2CCCC[C@H]2N
• PubChem CID: 57332980
• Molecular Weight: 390.6

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 Cyclohexylamines N-acyl amines Benzene and substituted derivatives Tertiary carboxylic acid amides Thioureas Tertiary amines Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Valine or derivatives - Alpha-amino acid amide - Cyclohexylamine - Monocyclic benzene moiety - N-acyl-amine - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Tertiary amine - Thiourea - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Primary aliphatic amine - Organic oxide - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Primary amine - Amine - 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

• Molecular Weight: 390.600 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 390.245 Da
• Monoisotopic Mass: 390.245 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 499.000
• 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