L-Aspartic acid di-tert-butyl ester hydrochloride - ≥98% , CAS No.1791-13-5

CAS: 1791-13-5 Cat. No.: A117940 Molecular Weight: 281.78 Beilstein Registry Number: 5652807

GRADE & PURITY ≥98%

Synonyms

(S)-Di-tert-butyl 2-aminosuccinate hydrochloride | D4422 | H-Asp(OtBu)-OtBu.HCl | DTXSID30548925 | Di-tert-butyl L-aspartate--hydrogen chloride (1/1) | Boc-D-Phe-PAM resin (100-200 mesh) | l-aspartic acid di-t-butyl ester hydrochloride | L-Aspartic acid,

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

(S)-Di-tert-butyl 2-aminosuccinate hydrochloride | D4422 | H-Asp(OtBu)-OtBu.HCl | DTXSID30548925 | Di-tert-butyl L-aspartate--hydrogen chloride (1/1) | Boc-D-Phe-PAM resin (100-200 mesh) | l-aspartic acid di-t-butyl ester hydrochloride | L-Aspartic acid,

Specifications & Purity

≥98%

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

≥98%

Names and Identifiers

• Pubchem Sid: 504767493
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767493
• Canonical Smiles: CC(C)(C)OC(=O)CC(C(=O)OC(C)(C)C)N.Cl
• IUPAC Name: ditert-butyl (2S)-2-aminobutanedioate;hydrochloride
• InChIKey: GVLZIMQSYQDAHB-QRPNPIFTSA-N
• INCHI: 1S/C12H23NO4.ClH/c1-11(2,3)16-9(14)7-8(13)10(15)17-12(4,5)6;/h8H,7,13H2,1-6H3;1H/t8-;/m0./s1
• Isomeric SMILES: CC(C)(C)OC(=O)C[C@@H](C(=O)OC(C)(C)C)N.Cl
• WGK Germany: 3
• Alternate CAS: 13795-73-8
• Molecular Weight: 281.78
• Beilstein: 5652807
• Reaxy-Rn: 6618732
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6618732&ln=

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 Aspartic acid and derivatives

• 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: Aspartic acid and derivatives
• Alternative Parents: Alpha amino acid esters Fatty acid esters Dicarboxylic acids and derivatives Carboxylic acid esters Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Aspartic acid or derivatives - Alpha-amino acid ester - Fatty acid ester - Dicarboxylic acid or derivatives - Fatty acyl - Carboxylic acid ester - Organic nitrogen compound - Hydrochloride - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Amine - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as aspartic acid and derivatives. These are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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
• Molecular Weight: 281.770 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 281.139 Da
• Monoisotopic Mass: 281.139 Da
• Topological Polar Surface Area: 78.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 286.000
• 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: 2

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