O-tert-Butyl-L-serine methyl ester hydrochloride - ≥98% , CAS No.17114-97-5

CAS: 17114-97-5 Cat. No.: B117004 Molecular Weight: 211.69 Beilstein Registry Number: 2041979

GRADE & PURITY ≥98%

Synonyms

AS-49939 | AKOS015894533 | PCIABNBULSRKSU-RGMNGODLSA-N | O-(tert-Butyl)-L-serine Methyl Ester Hydrochloride | methyl O-(1,1-dimethylethyl)-L-serinate hydrochloride | (S)-2-Amino-3-tert-butoxy-propionic acid methyl ester hydrochloride | METHYL (2S)-2-AMINO

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AS-49939 | AKOS015894533 | PCIABNBULSRKSU-RGMNGODLSA-N | O-(tert-Butyl)-L-serine Methyl Ester Hydrochloride | methyl O-(1, 1-dimethylethyl)-L-serinate hydrochloride | (S)-2-Amino-3-tert-butoxy-propionic acid methyl ester hydrochloride | METHYL (2S)-2-AMINO

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488199312
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488199312
• Canonical Smiles: CC(C)(C)OCC(C(=O)OC)N.Cl
• IUPAC Name: methyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoate;hydrochloride
• InChIKey: PCIABNBULSRKSU-RGMNGODLSA-N
• INCHI: 1S/C8H17NO3.ClH/c1-8(2,3)12-5-6(9)7(10)11-4;/h6H,5,9H2,1-4H3;1H/t6-;/m0./s1
• Isomeric SMILES: CC(C)(C)OC[C@@H](C(=O)OC)N.Cl
• WGK Germany: 3
• Alternate CAS: 17083-26-0
• Molecular Weight: 211.69
• Beilstein: 2041979
• Reaxy-Rn: 7721064
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7721064&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 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: Quaternary ammonium salts Methyl esters Monocarboxylic acids and derivatives Dialkyl ethers Organic oxides Organic chloride salts Monoalkylamines Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid ester - Quaternary ammonium salt - Methyl ester - Carboxylic acid ester - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Organic nitrogen compound - Amine - Organic salt - Primary amine - Organooxygen compound - Organonitrogen compound - Organic chloride salt - Primary aliphatic amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organic cation - Aliphatic acyclic 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

• Specific Rotation[α]: 7.5 ° (C=1, DMF)
• Molecular Weight: 211.680 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 211.098 Da
• Monoisotopic Mass: 211.098 Da
• Topological Polar Surface Area: 61.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 151.000
• 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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