L-Phenylalanine benzyl ester hydrochloride - ≥98% , CAS No.2462-32-0

CAS: 2462-32-0 Cat. No.: P113140 Molecular Weight: 291.77 Beilstein Registry Number: 3919200 EC Number: 219-558-3

GRADE & PURITY ≥98%

Synonyms

H-Phe-OBzl•HCl | (S)-Benzyl 2-amino-3-phenylpropanoate hydrochloride | CEXFHIYDTRNBJD-RSAXXLAASA-N | MFCD00043249 | H-Phe-OBzl.HCl | Phenylalanine, phenylmethyl ester, hydrochloride | A817403 | HY-79908A | benzyl (2S)-2-amino-3-phenylpropanoate;hydrochlor

Storage

Room temperature

Shipped In

Normal

Overview

application：

L-Phenylalanine Benzyl Ester Hydrochloride is a commonly used reactant for the synthesis of L-isoserine derivatives as aminopeptidase N inhibitors.

Specifications

Synonyms

H-Phe-OBzl•HCl | (S)-Benzyl 2-amino-3-phenylpropanoate hydrochloride | CEXFHIYDTRNBJD-RSAXXLAASA-N | MFCD00043249 | H-Phe-OBzl.HCl | Phenylalanine, phenylmethyl ester, hydrochloride | A817403 | HY-79908A | benzyl (2S)-2-amino-3-phenylpropanoate;hydrochlor

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488198191
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198191
• Canonical Smiles: C1=CC=C(C=C1)CC(C(=O)OCC2=CC=CC=C2)N.Cl
• IUPAC Name: benzyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
• InChIKey: CEXFHIYDTRNBJD-RSAXXLAASA-N
• INCHI: 1S/C16H17NO2.ClH/c17-15(11-13-7-3-1-4-8-13)16(18)19-12-14-9-5-2-6-10-14;/h1-10,15H,11-12,17H2;1H/t15-;/m0./s1
• Isomeric SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)OCC2=CC=CC=C2)N.Cl
• WGK Germany: 3
• Molecular Weight: 291.77
• Beilstein: 3919200
• Reaxy-Rn: 3919199
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3919199&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 Quaternary ammonium salts Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Organic chloride salts Monoalkylamines Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - Alpha-amino acid ester - Amphetamine or derivatives - Benzyloxycarbonyl - Aralkylamine - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Quaternary ammonium salt - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic nitrogen compound - Amine - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic salt - Organic chloride salt - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic cation - 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 water and methanol
• Specific Rotation[α]: -12 ° (C=1, 80% acetic acid)
• Melt Point(°C): 197-200°C
• Molecular Weight: 291.770 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 291.103 Da
• Monoisotopic Mass: 291.103 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 268.000
• 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

XLogP3

References

1. Guanghui Cao, Enquan Tian, Qiuya Yang, Junjie Xu, Qiuju Zhou, Xingxing Yue, Zhaocun Shen, Kunyan Sui, Jiaxing Sun.  (2025)  Substituent-dependent circularly polarized luminescence in supramolecular gels based on phenylalanine derivatives.  Surfaces and Interfaces,      [PMID:] [10.1016/j.surfin.2025.106980]