L-Threonine benzyl ester oxalate - ≥98% , CAS No.201274-07-9

CAS: 201274-07-9 Cat. No.: H191915 Molecular Weight: 299.28 PubChem CID: 57357694

GRADE & PURITY ≥98%

Synonyms

DTXSID70723810 | H-Thr-OBzl.oxalate | H-Thr-OBzl.(COOH)2 | MFCD02259509 | Oxalic acid--benzyl L-threoninate (1/1) | (2S,3R)-Benzyl 2-amino-3-hydroxybutanoate oxalate | L-Threonine benZyl ester oxalate (H-L-Thr-OBZl.Oxalate) | H-Thr-OBzl oxalate (1:1) | SX

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID70723810 | H-Thr-OBzl.oxalate | H-Thr-OBzl.(COOH)2 | MFCD02259509 | Oxalic acid--benzyl L-threoninate (1/1) | (2S, 3R)-Benzyl 2-amino-3-hydroxybutanoate oxalate | L-Threonine benZyl ester oxalate (H-L-Thr-OBZl.Oxalate) | H-Thr-OBzl oxalate (1:1) | SX

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488201827
• Canonical Smiles: CC(C(C(=O)OCC1=CC=CC=C1)N)O.C(=O)(C(=O)O)O
• IUPAC Name: benzyl (2S,3R)-2-amino-3-hydroxybutanoate;oxalic acid
• InChIKey: SXBVEEGVIGATLZ-SCYNACPDSA-N
• INCHI: 1S/C11H15NO3.C2H2O4/c1-8(13)10(12)11(14)15-7-9-5-3-2-4-6-9;3-1(4)2(5)6/h2-6,8,10,13H,7,12H2,1H3;(H,3,4)(H,5,6)/t8-,10+;/m1./s1
• Isomeric SMILES: C[C@H]([C@@H](C(=O)OCC1=CC=CC=C1)N)O.C(=O)(C(=O)O)O
• PubChem CID: 57357694
• Molecular Weight: 299.28

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 Alpha amino acid esters

• 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: Alpha amino acid esters
• Alternative Parents: Benzyloxycarbonyls Fatty acid esters Beta hydroxy acids and derivatives Dicarboxylic acids and derivatives Quaternary ammonium salts Secondary alcohols Carboxylic acid salts Carboxylic acid esters Carboxylic acids Organic zwitterions Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Alpha-amino acid ester - Benzyloxycarbonyl - Beta-hydroxy acid - Fatty acid ester - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Hydroxy acid - Benzenoid - Fatty acyl - Quaternary ammonium salt - Secondary alcohol - Carboxylic acid ester - Carboxylic acid salt - Carboxylic acid - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organic zwitterion - Carbonyl group - Organic oxide - Organic oxygen compound - Primary amine - Alcohol - Primary aliphatic amine - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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: 299.280 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 299.101 Da
• Monoisotopic Mass: 299.101 Da
• Topological Polar Surface Area: 147.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 274.000
• 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: 2

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