N-(tert-Butoxycarbonyl)-4-aminobutyric Acid - ≥98%(T) , CAS No.57294-38-9

CAS: 57294-38-9 Cat. No.: N159058 Molecular Weight: 203.24 Beilstein Registry Number: 1869580 EC Number: 628-652-7

GRADE & PURITY ≥98%(T)

Synonyms

4-(Boc-amino)butyric Acid | N-Boc-4-aminobutyric Acid | Boc-GABA-OH | 4-(tert-Butoxycarbonylamino)butyric Acid

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-(Boc-amino)butyric Acid | N-Boc-4-aminobutyric Acid | Boc-GABA-OH | 4-(tert-Butoxycarbonylamino)butyric Acid

Specifications & Purity

≥98%(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(T)

Names and Identifiers

• Pubchem Sid: 488189339
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189339
• Canonical Smiles: CC(C)(C)OC(=O)NCCCC(=O)O
• IUPAC Name: 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
• InChIKey: HIDJWBGOQFTDLU-UHFFFAOYSA-N
• INCHI: 1S/C9H17NO4/c1-9(2,3)14-8(13)10-6-4-5-7(11)12/h4-6H2,1-3H3,(H,10,13)(H,11,12)
• Isomeric SMILES: CC(C)(C)OC(=O)NCCCC(=O)O
• WGK Germany: 3
• Molecular Weight: 203.24
• Beilstein: 1869580
• Reaxy-Rn: 1869578
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1869578&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 Gamma amino acids 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
• Direct Parent: Gamma amino acids and derivatives
• Alternative Parents: Branched fatty acids Carbamate esters Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Gamma amino acid or derivatives - Branched fatty acid - Fatty acyl - Fatty acid - Carbamic acid ester - Carbonic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.
• 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
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 82 °C/0.2 mmHg
• Melt Point(°C): 58 °C
• Molecular Weight: 203.240 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 203.116 Da
• Monoisotopic Mass: 203.116 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 207.000
• 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