GRADE & PURITY ≥98%

Synonyms

(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(trifluoromethyl)phenyl]butanoic acid | Boc-(R)-3-Amino-4-(2-trifluoromethylphenyl)butanoic acid | (3R)-3-{[(tert-butoxy)carbonyl]amino}-4-[2-(trifluoromethyl)phenyl]butanoic acid | (R)-Boc-2-trifluorome

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(trifluoromethyl)phenyl]butanoic acid | Boc-(R)-3-Amino-4-(2-trifluoromethylphenyl)butanoic acid | (3R)-3-{[(tert-butoxy)carbonyl]amino}-4-[2-(trifluoromethyl)phenyl]butanoic acid | (R)-Boc-2-trifluorome

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504764510
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764510
• Canonical Smiles: CC(C)(C)OC(=O)NC(CC1=CC=CC=C1C(F)(F)F)CC(=O)O
• IUPAC Name: (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(trifluoromethyl)phenyl]butanoic acid
• InChIKey: YQJFIZXCXGBMPB-LLVKDONJSA-N
• INCHI: 1S/C16H20F3NO4/c1-15(2,3)24-14(23)20-11(9-13(21)22)8-10-6-4-5-7-12(10)16(17,18)19/h4-7,11H,8-9H2,1-3H3,(H,20,23)(H,21,22)/t11-/m1/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@H](CC1=CC=CC=C1C(F)(F)F)CC(=O)O
• PubChem CID: 7009809
• Molecular Weight: 347.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Amphetamines and derivatives
• Alternative Parents: Trifluoromethylbenzenes Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Amphetamine or derivatives - Trifluoromethylbenzene - Carbamic acid ester - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Alkyl fluoride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
• 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: 347.330 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 347.134 Da
• Monoisotopic Mass: 347.134 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 446.000
• 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