BOC-L-Homophenylalanine - ≥98% , CAS No.100564-78-1

CAS: 100564-78-1 Cat. No.: B117175 Molecular Weight: 279.34 Beilstein Registry Number: 3653506 EC Number: 692-740-1

GRADE & PURITY ≥98%

Synonyms

AKOS000279200 | (2S)-2-(tert-butoxycarbonylamino)-4-phenyl-butanoic acid;Boc-L-homophenylalanine | WKJRYVOTVRPAFN-UHFFFAOYSA-N | AM20050371 | BOC-HOPHE-OH | 3-cyano-2-chloro-pyridine | Boc-(L)-homophenylalanine | Boc-D-Homophe-OH | 1,6-hexyleneglycol dime

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

AKOS000279200 | (2S)-2-(tert-butoxycarbonylamino)-4-phenyl-butanoic acid;Boc-L-homophenylalanine | WKJRYVOTVRPAFN-UHFFFAOYSA-N | AM20050371 | BOC-HOPHE-OH | 3-cyano-2-chloro-pyridine | Boc-(L)-homophenylalanine | Boc-D-Homophe-OH | 1, 6-hexyleneglycol dime

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

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(CCC1=CC=CC=C1)C(=O)O
• IUPAC Name: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid
• InChIKey: MCODLPJUFHPVQP-LBPRGKRZSA-N
• INCHI: 1S/C15H21NO4/c1-15(2,3)20-14(19)16-12(13(17)18)10-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m0/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@@H](CCC1=CC=CC=C1)C(=O)O
• WGK Germany: 3
• Molecular Weight: 279.34
• Beilstein: 3653506
• Reaxy-Rn: 4697325
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4697325&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

• 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: Alpha amino acids and derivatives
• Alternative Parents: Benzene and substituted derivatives Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Benzenoid - Monocyclic benzene moiety - Carbamic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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: Heat & Moisture Sensitive.
• Specific Rotation[α]: 6° (C=1,EtOH)
• Melt Point(°C): 78 °C
• Molecular Weight: 279.330 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 279.147 Da
• Monoisotopic Mass: 279.147 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 329.000
• 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