(R)-3-(Boc-amino)-3-phenylpropionic acid - ≥96%(HPLC) , CAS No.161024-80-2

CAS: 161024-80-2 Cat. No.: R132266 Molecular Weight: 265.3 EC Number: 973-299-7

GRADE & PURITY ≥96%(HPLC)

Synonyms

SCHEMBL348499 | NSC 3319 | Boc-(R)-3-amino-3-phenylpropionic acid | (R)-3-((tert-Butoxycarbonyl)amino)-3-phenylpropanoicacid | (R)-3-[(tert-butoxycarbonyl)amino]-3-phenylpropionic acid | (R)-N-Boc-3-Amino-3-phenylpropanoic acid | (3R)-3-[(2-methylpropan-2

Storage

Room temperature

Shipped In

Normal

Overview

It is an N-terminal protected amino acid used in solid-phase peptide synthesis (SPPS) to make peptides containing β-phenylalanine residues.

Specifications

Synonyms

SCHEMBL348499 | NSC 3319 | Boc-(R)-3-amino-3-phenylpropionic acid | (R)-3-((tert-Butoxycarbonyl)amino)-3-phenylpropanoicacid | (R)-3-[(tert-butoxycarbonyl)amino]-3-phenylpropionic acid | (R)-N-Boc-3-Amino-3-phenylpropanoic acid | (3R)-3-[(2-methylpropan-2

Specifications & Purity

≥96%(HPLC)

Biochemical and Physiological Mechanisms

It may be useful in the synthesis of anti-microbial β-peptides

Storage

Room temperature

Shipped In

Normal

Purity

≥96%(HPLC)

Names and Identifiers

• Pubchem Sid: 488195981
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195981
• Canonical Smiles: CC(C)(C)OC(=O)NC(CC(=O)O)C1=CC=CC=C1
• IUPAC Name: (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
• InChIKey: JTNQFJPZRTURSI-LLVKDONJSA-N
• INCHI: 1S/C14H19NO4/c1-14(2,3)19-13(18)15-11(9-12(16)17)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)/t11-/m1/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@H](CC(=O)O)C1=CC=CC=C1
• Molecular Weight: 265.3
• Reaxy-Rn: 2867023
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2867023&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• 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: 3-phenylpropanoic-acid - Benzenoid - Monocyclic benzene moiety - Carbamic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - 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 phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
• 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: 265.300 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 265.131 Da
• Monoisotopic Mass: 265.131 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 316.000
• 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