N-(tert-Butoxycarbonyl)-trans-4-(p-toluenesulfonyloxy)-L-proline Methyl Ester - ≥98%(HPLC) , CAS No.88043-21-4

CAS: 88043-21-4 Cat. No.: T137714 Molecular Weight: 399.46 Beilstein Registry Number: 7231334 EC Number: 686-032-1 PubChem CID: 13425772

GRADE & PURITY ≥98%(HPLC)

Synonyms

SCHEMBL3182745 | N-(tert-Butoxycarbonyl)-trans-4-(p-toluenesulfonyloxy)-L-proline Methyl Ester | (2S,4R)-4-[[(4-Methylphenyl)sulfonyl]oxy]-1,2-pyrrolidinedicarboxylic Acid 1-(1,1-Dimethylethyl) 2-Methyl Ester | N-Tert-Butyloxycarbonyl-o-p-Toluenesulfonyl-

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

SCHEMBL3182745 | N-(tert-Butoxycarbonyl)-trans-4-(p-toluenesulfonyloxy)-L-proline Methyl Ester | (2S, 4R)-4-[[(4-Methylphenyl)sulfonyl]oxy]-1, 2-pyrrolidinedicarboxylic Acid 1-(1, 1-Dimethylethyl) 2-Methyl Ester | N-Tert-Butyloxycarbonyl-o-p-Toluenesulfonyl-

Specifications & Purity

≥98%(HPLC)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504767404
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767404
• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)OC2CC(N(C2)C(=O)OC(C)(C)C)C(=O)OC
• IUPAC Name: 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
• InChIKey: UKVKNGDXVREPDE-HIFRSBDPSA-N
• INCHI: 1S/C18H25NO7S/c1-12-6-8-14(9-7-12)27(22,23)26-13-10-15(16(20)24-5)19(11-13)17(21)25-18(2,3)4/h6-9,13,15H,10-11H2,1-5H3/t13-,15+/m1/s1
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)O[C@@H]2C[C@H](N(C2)C(=O)OC(C)(C)C)C(=O)OC
• WGK Germany: 3
• PubChem CID: 13425772
• Molecular Weight: 399.46
• Beilstein: 7231334
• Reaxy-Rn: 7231334

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: Proline and derivatives p-Methylbenzenesulfonates Benzenesulfonate esters Tosyl compounds Arylsulfonic acids and derivatives Benzenesulfonyl compounds Pyrrolidine carboxylic acids Organosulfonic acid esters Sulfonyls Carbamate esters Methyl esters Azacyclic compounds Monocarboxylic acids and derivatives Carbonyl compounds Organic oxides Hydrocarbon derivatives Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - Proline or derivatives - Benzenesulfonate ester - P-methylbenzenesulfonate - Benzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Toluene - Benzenoid - Monocyclic benzene moiety - Organosulfonic acid ester - Carbamic acid ester - Pyrrolidine - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organosulfur compound - Organic oxygen compound - Aromatic heteromonocyclic 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

• Solubility: Soluble in Acetone
• Sensitivity: Air sensitive ；Heat sensitive
• Specific Rotation[α]: -35° (C=0.7,CHCl3)
• Melt Point(°C): 77-81°C
• Molecular Weight: 399.500 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 399.135 Da
• Monoisotopic Mass: 399.135 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 642.000
• 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