DS-1040 Tosylate - ≥99% , CAS No.1335138-89-0

CAS: 1335138-89-0 Cat. No.: D953908 Molecular Weight: 465.600

GRADE & PURITY ≥99%

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

Specifications & Purity

≥99%

Storage

Store at 2-8°C, Argon charged, Desiccated

Shipped In

Wet ice

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

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1CCC(CC1)N2C=C(N=C2)C[C@H](CCCN)C(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O
• IUPAC Name: (2S)-5-amino-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]pentanoic acid;4-methylbenzenesulfonic acid
• InChIKey: BEUWOXSXOMMLGF-JYGFLIHTSA-N
• INCHI: 1S/C16H27N3O2.C7H8O3S/c1-12-4-6-15(7-5-12)19-10-14(18-11-19)9-13(16(20)21)3-2-8-17;1-6-2-4-7(5-3-6)11(8,9)10/h10-13,15H,2-9,17H2,1H3,(H,20,21);2-5H,1H3,(H,8,9,10)/t12?,13-,15?;/m0./s1
• Molecular Weight: 465.600

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 Delta amino acids 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
• Direct Parent: Delta amino acids and derivatives
• Alternative Parents: p-Methylbenzenesulfonates Tosyl compounds 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Imidazolyl carboxylic acids and derivatives Aralkylamines N-substituted imidazoles Sulfonyls Heteroaromatic compounds Organosulfonic acids Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds
• Molecular Framework: Not available
• Substituents: Delta amino acid or derivatives - P-methylbenzenesulfonate - Benzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Imidazolyl carboxylic acid derivative - Toluene - Aralkylamine - Benzenoid - Monocyclic benzene moiety - N-substituted imidazole - Heteroaromatic compound - Azole - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Imidazole - Amino acid - Organoheterocyclic compound - Azacycle - Carboxylic acid - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Primary aliphatic amine - Organopnictogen compound - Organosulfur compound - Organic oxygen compound - Primary amine - Carbonyl group - Amine - Organic oxide - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as delta amino acids and derivatives. These are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom.
• 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: 465.600 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 465.23 Da
• Monoisotopic Mass: 465.23 Da
• Topological Polar Surface Area: 144.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 536.000
• 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: 2

XLogP3