Boc-2-cyano-D-β-homophenylalanine - ≥98% , CAS No.269726-80-9

CAS: 269726-80-9 Cat. No.: B355874 Molecular Weight: 304.35 PubChem CID: 7009824

GRADE & PURITY ≥98%

Synonyms

3-amino-2-tert-butoxycarbonyl-4-(2-cyanophenyl)butanoic acid | PS-12299 | AC-22182 | boc-(r)-3-amino-4-(2-cyanophenyl)butyric acid | Boc-(R)-3-Amino-4-(2-cyano-phenyl)-butyric acid | (R)-3-((tert-butoxycarbonyl)amino)-4-(2-cyanophenyl)butanoicacid | (3R)-

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

3-amino-2-tert-butoxycarbonyl-4-(2-cyanophenyl)butanoic acid | PS-12299 | AC-22182 | boc-(r)-3-amino-4-(2-cyanophenyl)butyric acid | Boc-(R)-3-Amino-4-(2-cyano-phenyl)-butyric acid | (R)-3-((tert-butoxycarbonyl)amino)-4-(2-cyanophenyl)butanoicacid | (3R)-

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

• Canonical Smiles: CC(C)(C)OC(=O)NC(CC1=CC=CC=C1C#N)CC(=O)O
• IUPAC Name: (3R)-4-(2-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
• InChIKey: HBMUTHPYXNFHBB-CYBMUJFWSA-N
• INCHI: 1S/C16H20N2O4/c1-16(2,3)22-15(21)18-13(9-14(19)20)8-11-6-4-5-7-12(11)10-17/h4-7,13H,8-9H2,1-3H3,(H,18,21)(H,19,20)/t13-/m1/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@H](CC1=CC=CC=C1C#N)CC(=O)O
• PubChem CID: 7009824
• Molecular Weight: 304.35

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: Benzonitriles Carbamate esters Nitriles Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Amphetamine or derivatives - Benzonitrile - Carbamic acid ester - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Cyanide - Hydrocarbon derivative - Organic oxide - 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

• Sensitivity: Moisture sensitive
• Molecular Weight: 304.340 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 304.142 Da
• Monoisotopic Mass: 304.142 Da
• Topological Polar Surface Area: 99.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 447.000
• 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