N-(tert-Butoxycarbonyl)-L-tyrosine Benzyl Ester - ≥95% , CAS No.19391-35-6

CAS: 19391-35-6 Cat. No.: B182443 Molecular Weight: 371.4

GRADE & PURITY ≥95%

Synonyms

J-012556 | L-Tyrosine, N-[(1,1-dimethylethoxy)carbonyl]-O-(phenylmethyl)- | (S)-benzyl 2-(tert-butoxycarbonylamino)-3-(4-hydroxyphenyl)propanoate | BS-15774 | SCHEMBL1486267 | B5343 | BocTyrOBzl | BOC-TYR-OBZL | benzyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methy

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

J-012556 | L-Tyrosine, N-[(1, 1-dimethylethoxy)carbonyl]-O-(phenylmethyl)- | (S)-benzyl 2-(tert-butoxycarbonylamino)-3-(4-hydroxyphenyl)propanoate | BS-15774 | SCHEMBL1486267 | B5343 | BocTyrOBzl | BOC-TYR-OBZL | benzyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methy

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Pubchem Sid: 488196105
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196105
• Canonical Smiles: CC(C)(C)OC(=O)NC(CC1=CC=C(C=C1)O)C(=O)OCC2=CC=CC=C2
• IUPAC Name: benzyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• InChIKey: HZDNRJRGRZEVCM-SFHVURJKSA-N
• INCHI: 1S/C21H25NO5/c1-21(2,3)27-20(25)22-18(13-15-9-11-17(23)12-10-15)19(24)26-14-16-7-5-4-6-8-16/h4-12,18,23H,13-14H2,1-3H3,(H,22,25)/t18-/m0/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)OCC2=CC=CC=C2
• Molecular Weight: 371.4
• Reaxy-Rn: 5306136
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5306136&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
            • Level7 Tyrosine 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 - Alpha amino acids and derivatives
• Direct Parent: Tyrosine and derivatives
• Alternative Parents: Phenylalanine and derivatives Alpha amino acid esters Benzyloxycarbonyls Amphetamines and derivatives Fatty acid esters 1-hydroxy-2-unsubstituted benzenoids Carbamate esters Carboxylic acid esters Monocarboxylic acids and derivatives Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tyrosine or derivatives - Phenylalanine or derivatives - Alpha-amino acid ester - Amphetamine or derivatives - Benzyloxycarbonyl - 1-hydroxy-2-unsubstituted benzenoid - Fatty acid ester - Phenol - Benzenoid - Monocyclic benzene moiety - Fatty acyl - Carbamic acid ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as tyrosine and derivatives. These are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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

• Specific Rotation[α]: -10° (C=1,MeOH)
• Melt Point(°C): 128 °C
• Molecular Weight: 371.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 371.173 Da
• Monoisotopic Mass: 371.173 Da
• Topological Polar Surface Area: 84.900 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 473.000
• 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