(−)-O,O′-Dibenzoyl-L-tartaric acid mono(dimethylamide) - ≥99% , CAS No.78761-37-2

CAS: 78761-37-2 Cat. No.: O465668 Molecular Weight: 385.37

GRADE & PURITY ≥99%

Synonyms

Butanoic acid, 2,3-bis(benzoyloxy)-4-(dimethylamino)-4-oxo-, (2R,3R)- | (-)-O,O'-Dibenzoyl-L-tartaric acid mono(dimethylamide), >=99.0% | DTXSID90552821 | SCHEMBL3057003 | (2R,3R)-2,3-dibenzoyloxy-4-(dimethylamino)-4-oxobutanoic acid | (R,R)-(-)-O,O'-Dibe

Storage

Room temperature

Overview

Description

Chiral acid useful for the resolution of amines

Specifications

Synonyms

Butanoic acid, 2, 3-bis(benzoyloxy)-4-(dimethylamino)-4-oxo-, (2R, 3R)- | (-)-O, O'-Dibenzoyl-L-tartaric acid mono(dimethylamide), >=99.0% | DTXSID90552821 | SCHEMBL3057003 | (2R, 3R)-2, 3-dibenzoyloxy-4-(dimethylamino)-4-oxobutanoic acid | (R, R)-(-)-O, O'-Dibe

Specifications & Purity

≥99%

Storage

Room temperature

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CN(C)C(=O)C(C(C(=O)O)OC(=O)C1=CC=CC=C1)OC(=O)C2=CC=CC=C2
• IUPAC Name: (2R,3R)-2,3-dibenzoyloxy-4-(dimethylamino)-4-oxobutanoic acid
• InChIKey: LINPSOODYGSBAH-HZPDHXFCSA-N
• INCHI: 1S/C20H19NO7/c1-21(2)17(22)15(27-19(25)13-9-5-3-6-10-13)16(18(23)24)28-20(26)14-11-7-4-8-12-14/h3-12,15-16H,1-2H3,(H,23,24)/t15-,16-/m1/s1
• Isomeric SMILES: CN(C)C(=O)[C@@H]([C@H](C(=O)O)OC(=O)C1=CC=CC=C1)OC(=O)C2=CC=CC=C2
• WGK Germany: 3
• Molecular Weight: 385.37
• Reaxy-Rn: 38892638
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38892638&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoyl derivatives N-acyl amines Monosaccharides Tertiary carboxylic acid amides Carboxylic acid esters Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Monosaccharide - N-acyl-amine - Tertiary carboxylic acid amide - Carboxylic acid ester - Carboxamide group - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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: 385.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 385.116 Da
• Monoisotopic Mass: 385.116 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 577.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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