N-(tert-Butoxycarbonyl)glycine Methyl Ester - ≥98% , CAS No.31954-27-5

CAS: 31954-27-5 Cat. No.: N159219 Molecular Weight: 189.21 EC Number: 888-463-2

GRADE & PURITY ≥98%

Synonyms

Boc-Gly-OMe | N-(t-butoxycarbonyl)glycine methyl ester | InChI=1/C8H15NO4/c1-8(2,3)13-7(11)9-5-6(10)12-4/h5H2,1-4H3,(H,9,11 | tert-Butoxycarbonylamino-acetic acid methyl ester;Boc-Glycine methyl ester | N-tert.-butoxycarbonyl glycine methyl ester | Q-1018

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

Boc-Gly-OMe | N-(t-butoxycarbonyl)glycine methyl ester | InChI=1/C8H15NO4/c1-8(2, 3)13-7(11)9-5-6(10)12-4/h5H2, 1-4H3, (H, 9, 11 | tert-Butoxycarbonylamino-acetic acid methyl ester;Boc-Glycine methyl ester | N-tert.-butoxycarbonyl glycine methyl ester | Q-1018

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488190851
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190851
• Canonical Smiles: CC(C)(C)OC(=O)NCC(=O)OC
• IUPAC Name: methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
• InChIKey: PHUZOEOLWIHIKH-UHFFFAOYSA-N
• INCHI: 1S/C8H15NO4/c1-8(2,3)13-7(11)9-5-6(10)12-4/h5H2,1-4H3,(H,9,11)
• Isomeric SMILES: CC(C)(C)OC(=O)NCC(=O)OC
• WGK Germany: 3
• Molecular Weight: 189.21
• Reaxy-Rn: 1871144
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1871144&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: Methyl esters Carbamate esters Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid ester - Methyl ester - Carbamic acid ester - Carbonic acid derivative - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - 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

• Solubility: Soluble in Methanol
• Sensitivity: Air Sensitive
• Refractive Index: n20/D 1.437
• Flash Point(°F): 228.2 °F
• Flash Point(°C): 109°C
• Boil Point(°C): 190 °C
• Molecular Weight: 189.210 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 189.1 Da
• Monoisotopic Mass: 189.1 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 195.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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