L-Tyrosine tert-butyl ester - ≥98% , CAS No.16874-12-7

CAS: 16874-12-7 Cat. No.: T109225 Molecular Weight: 237.29 Beilstein Registry Number: 2696011 EC Number: 240-902-3

GRADE & PURITY ≥98%

Synonyms

AKOS010365905 | DTXSID20193443 | SCHEMBL594571 | T-9250 | L-Tyrosine tert-butyl ester, >=99.0% (NT) | MFCD00042644 | A811008 | 2-Iodo-1,3,5-trimethylbenzene # | AS-12786 | HY-34519 | EN300-257703 | T2446 | DIGHFXIWRPMGSA-NSHDSACASA-N | L-Tyrosine 1,1-dime

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

AKOS010365905 | DTXSID20193443 | SCHEMBL594571 | T-9250 | L-Tyrosine tert-butyl ester, >=99.0% (NT) | MFCD00042644 | A811008 | 2-Iodo-1, 3, 5-trimethylbenzene # | AS-12786 | HY-34519 | EN300-257703 | T2446 | DIGHFXIWRPMGSA-NSHDSACASA-N | L-Tyrosine 1, 1-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

• Pubchem Sid: 504764399
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764399
• Canonical Smiles: CC(C)(C)OC(=O)C(CC1=CC=C(C=C1)O)N
• IUPAC Name: tert-butyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
• InChIKey: DIGHFXIWRPMGSA-NSHDSACASA-N
• INCHI: 1S/C13H19NO3/c1-13(2,3)17-12(16)11(14)8-9-4-6-10(15)7-5-9/h4-7,11,15H,8,14H2,1-3H3/t11-/m0/s1
• Isomeric SMILES: CC(C)(C)OC(=O)[C@H](CC1=CC=C(C=C1)O)N
• WGK Germany: 3
• Molecular Weight: 237.29
• Beilstein: 2696011
• Reaxy-Rn: 2846630
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2846630&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 Amphetamines and derivatives Fatty acid esters Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tyrosine or derivatives - Phenylalanine or derivatives - Alpha-amino acid ester - Amphetamine or derivatives - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Phenol - Fatty acid ester - Fatty acyl - Benzenoid - Monocyclic benzene moiety - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Carbonyl group - Amine - 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

• Solubility: Soluble in Methanol
• Sensitivity: Air sensitive
• Specific Rotation[α]: 25 ° (C=2, EtOH)
• Melt Point(°C): 140-145°C
• Molecular Weight: 237.290 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 237.136 Da
• Monoisotopic Mass: 237.136 Da
• Topological Polar Surface Area: 72.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 252.000
• 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