Nω-(2-Acetamido-3,4,6-tri-O-benzyl-2-deoxy-β-D-glucopyranosyl)-Nα-(tert-butoxycarbonyl)-L-asparagine Benzyl Ester - ≥97%(HPLC) , CAS No.219968-28-2

CAS: 219968-28-2 Cat. No.: N159865 Molecular Weight: 795.93 PubChem CID: 15458580

GRADE & PURITY ≥97%(HPLC)

Synonyms

Benzyl (2S)-4-({(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-yl}amino)-2-[(tert-butoxycarbonyl)amino]-4-oxobutanoate (non-preferred name) | DTXSID70572961 | Nomega-(2-Acetamido-3,4,6-tri-O-benzyl-2-deoxy-beta-D-glucopyranosy

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Benzyl (2S)-4-({(2R, 3R, 4R, 5S, 6R)-3-acetamido-4, 5-bis(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-yl}amino)-2-[(tert-butoxycarbonyl)amino]-4-oxobutanoate (non-preferred name) | DTXSID70572961 | Nomega-(2-Acetamido-3, 4, 6-tri-O-benzyl-2-deoxy-beta-D-glucopyranosy

Specifications & Purity

≥97%(HPLC)

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.

Purity

≥97%(HPLC)

Names and Identifiers

• Pubchem Sid: 504767856
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767856
• Canonical Smiles: CC(=O)NC1C(C(C(OC1NC(=O)CC(C(=O)OCC2=CC=CC=C2)NC(=O)OC(C)(C)C)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
• IUPAC Name: benzyl (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
• InChIKey: CRNGSGNVFXQOBD-VEEXYVTKSA-N
• INCHI: 1S/C45H53N3O10/c1-31(49)46-39-41(55-28-34-21-13-7-14-22-34)40(54-27-33-19-11-6-12-20-33)37(30-53-26-32-17-9-5-10-18-32)57-42(39)48-38(50)25-36(47-44(52)58-45(2,3)4)43(51)56-29-35-23-15-8-16-24-35/h5-24,36-37,39-42H,25-30H2,1-4H3,(H,46,49)(H,47,52)(H,48,50)/t36-,37+,39+,40+,41+,42+/m0/s1
• Isomeric SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NC(=O)C[C@@H](C(=O)OCC2=CC=CC=C2)NC(=O)OC(C)(C)C)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
• PubChem CID: 15458580
• Molecular Weight: 795.93
• Reaxy-Rn: 8103679

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acyl glycosides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acyl glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acyl glycosides
• Alternative Parents: Asparagine and derivatives Alpha amino acid esters Benzyloxycarbonyls Benzylethers Fatty acid esters N-acyl amines Monosaccharides Oxanes Acetamides Carbamate esters Carboxylic acid esters Secondary carboxylic acid amides Monocarboxylic acids and derivatives Dialkyl ethers Oxacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organonitrogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Fatty n-acyl glycoside - Asparagine or derivatives - Alpha-amino acid ester - Alpha-amino acid or derivatives - Benzyloxycarbonyl - Benzylether - Fatty acid ester - Benzenoid - Oxane - Fatty amide - N-acyl-amine - Monosaccharide - Monocyclic benzene moiety - Carbamic acid ester - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty acyl glycosides. These are compounds containing fatty acyl chain linked to a carbohydrate moiety through a glycosidic bond. Fatty acyl glycosides are composed of a glycosyl moiety (one or several units) linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.
• 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

• Sensitivity: Heat Sensitive
• Specific Rotation[α]: 50° (C=1,CHCl3)
• Melt Point(°C): 214 °C(dec.)
• Molecular Weight: 795.900 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 21
• Exact Mass: 795.373 Da
• Monoisotopic Mass: 795.373 Da
• Topological Polar Surface Area: 160.000 Ų
• Heavy Atom Count: 58
• Formal Charge: 0
• Complexity: 1250.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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