Boc-Arg(Mts)-OH·CHA - BioReagent , CAS No.68262-71-5

CAS: 68262-71-5 Cat. No.: B113237 Formula: C₂₀H₃₂N₄O₆S·C₆H₁₃N Molecular Weight: 555.73 PubChem CID: 13855553

GRADE & PURITY BioReagent

Synonyms

α-Boc-Arg(Nω-Mesitylenesulfonyl)-OH cyclohexylammonium salt

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

α-Boc-Arg(Nω-Mesitylenesulfonyl)-OH cyclohexylammonium salt

Specifications & Purity

BioReagent

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

BioReagent

Names and Identifiers

Canonical Smiles

CC1=CC(=C(C(=C1)C)S(=O)(=O)NC(=NCCCC(C(=O)O)NC(=O)OC(C)(C)C)N)C

IUPAC Name

(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

InChIKey

QXWQVNSGMVITAR-HNNXBMFYSA-N

INCHI

1S/C20H32N4O6S/c1-12-10-13(2)16(14(3)11-12)31(28,29)24-18(21)22-9-7-8-15(17(25)26)23-19(27)30-20(4,5)6/h10-11,15H,7-9H2,1-6H3,(H,23,27)(H,25,26)(H3,21,22,24)/t15-/m0/s1

Isomeric SMILES

CC1=CC(=C(C(=C1)C)S(=O)(=O)NC(=NCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C)N)C

WGK Germany

3

PubChem CID

13855553

Molecular Weight

555.73

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Alpha amino acids and derivatives Benzenesulfonyl compounds Organosulfonic acids and derivatives Carbamate esters Aminosulfonyl compounds Guanidines Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboxylic acids Carboximidamides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Benzenesulfonamide - Benzenesulfonyl group - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Carbamic acid ester - Aminosulfonyl compound - Guanidine - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Carboximidamide - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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: 456.600 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 11
• Exact Mass: 456.204 Da
• Monoisotopic Mass: 456.204 Da
• Topological Polar Surface Area: 169.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 745.000
• 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