(R)-4-((tert-Butoxycarbonyl)amino)-3-hydroxybutanoic acid - ≥98% , CAS No.120021-39-8

CAS: 120021-39-8 Cat. No.: A727256 Molecular Weight: 219.23

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NCC(CC(=O)O)O
• IUPAC Name: (3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
• InChIKey: PEZOIOCDCZQUCM-ZCFIWIBFSA-N
• INCHI: 1S/C9H17NO5/c1-9(2,3)15-8(14)10-5-6(11)4-7(12)13/h6,11H,4-5H2,1-3H3,(H,10,14)(H,12,13)/t6-/m1/s1
• Isomeric SMILES: CC(C)(C)OC(=O)NC[C@@H](CC(=O)O)O
• Molecular Weight: 219.23
• Reaxy-Rn: 10000102
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10000102&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: Short-chain hydroxy acids and derivatives Hydroxy fatty acids Branched fatty acids Beta hydroxy acids and derivatives Carbamate esters Secondary alcohols Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Gamma amino acid or derivatives - Beta-hydroxy acid - Branched fatty acid - Short-chain hydroxy acid - Hydroxy fatty acid - Hydroxy acid - Fatty acyl - Fatty acid - Carbamic acid ester - Secondary alcohol - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Alcohol - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - 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

• Molecular Weight: 219.230 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 219.111 Da
• Monoisotopic Mass: 219.111 Da
• Topological Polar Surface Area: 95.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 233.000
• 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: 1