D-Phenylalanine Benzyl Ester p-Toluenesulfonate - ≥98% , CAS No.28607-46-7

CAS: 28607-46-7 Cat. No.: S161111 Molecular Weight: 427.52

GRADE & PURITY ≥98%

Synonyms

Q-101832 | D-Phenylalanine benzyl ester tosylate | F10830 | H-D-Phe-OBzl.Tos | AM82163 | H-D-Phe-OBzl Tos | P1722 | Benzyl D-phenylalaninate p-toluenesulfonate | (R)-Benzyl 2-amino-3-phenylpropanoate 4-methylbenzenesulfonate | MFCD00066129 | (D)-phenylala

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Q-101832 | D-Phenylalanine benzyl ester tosylate | F10830 | H-D-Phe-OBzl.Tos | AM82163 | H-D-Phe-OBzl Tos | P1722 | Benzyl D-phenylalaninate p-toluenesulfonate | (R)-Benzyl 2-amino-3-phenylpropanoate 4-methylbenzenesulfonate | MFCD00066129 | (D)-phenylala

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488201033
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201033
• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)CC(C(=O)OCC2=CC=CC=C2)N
• IUPAC Name: benzyl (2R)-2-amino-3-phenylpropanoate;4-methylbenzenesulfonic acid
• InChIKey: ZLZGBBIPWXUQST-XFULWGLBSA-N
• INCHI: 1S/C16H17NO2.C7H8O3S/c17-15(11-13-7-3-1-4-8-13)16(18)19-12-14-9-5-2-6-10-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,15H,11-12,17H2;2-5H,1H3,(H,8,9,10)/t15-;/m1./s1
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)C[C@H](C(=O)OCC2=CC=CC=C2)N
• Molecular Weight: 427.52
• Reaxy-Rn: 3900183
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3900183&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 Phenylalanine 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: Phenylalanine and derivatives
• Alternative Parents: Alpha amino acid esters Benzyloxycarbonyls Amphetamines and derivatives Fatty acid esters Aralkylamines Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organic salts Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Phenylalanine or derivatives - Alpha-amino acid ester - Amphetamine or derivatives - Benzyloxycarbonyl - Aralkylamine - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Primary amine - Primary aliphatic amine - Organic salt - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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
• Specific Rotation[α]: 6° (C=2,MeOH)
• Melt Point(°C): 169 °C
• Molecular Weight: 427.500 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 427.145 Da
• Monoisotopic Mass: 427.145 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 474.000
• 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: 2

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