(S)-2-(Dimethylamino)-3-phenylpropanoic acid - ≥95% , CAS No.17469-89-5

CAS: 17469-89-5 Cat. No.: S305182 Molecular Weight: 193.24 EC Number: 801-809-9 PubChem CID: 11830289

GRADE & PURITY ≥95%

Synonyms

MFCD00082539 | SCHEMBL121728 | (2S)-2-(Dimethylamino)-3-Phenylpropanoic Acid | (2S)-2-(Dimethylamino)-3-phenyl-propanoic acid | N,N-Dimethyl-L-phenylalanine, puriss., >=99.0% (sum of enantiomers, HPLC) | N,N-Dimethyl-L-phenylalanine, 99% | AMY14328 | N,N-

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

MFCD00082539 | SCHEMBL121728 | (2S)-2-(Dimethylamino)-3-Phenylpropanoic Acid | (2S)-2-(Dimethylamino)-3-phenyl-propanoic acid | N, N-Dimethyl-L-phenylalanine, puriss., >=99.0% (sum of enantiomers, HPLC) | N, N-Dimethyl-L-phenylalanine, 99% | AMY14328 | N, N-

Specifications & Purity

≥95%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488197774
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197774
• Canonical Smiles: CN(C)C(CC1=CC=CC=C1)C(=O)O
• IUPAC Name: (2S)-2-(dimethylamino)-3-phenylpropanoic acid
• InChIKey: HOGIQTACRLIOHC-JTQLQIEISA-N
• INCHI: 1S/C11H15NO2/c1-12(2)10(11(13)14)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,13,14)/t10-/m0/s1
• Isomeric SMILES: CN(C)[C@@H](CC1=CC=CC=C1)C(=O)O
• WGK Germany: 3
• PubChem CID: 11830289
• Molecular Weight: 193.24

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: Phenylpropanoic acids L-alpha-amino acids Amphetamines and derivatives Aralkylamines Trialkylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - 3-phenylpropanoic-acid - Alpha-amino acid - Amphetamine or derivatives - L-alpha-amino acid - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Amino acid - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - 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

• Specific Rotation[α]: α20/D +77°, c = 1.3 in H2O
• Flash Point(°C): 140.114°C
• Boil Point(°C): 308.1°C at 760 mmHg
• Melt Point(°C): 225-227 °C
• Molecular Weight: 193.240 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 193.11 Da
• Monoisotopic Mass: 193.11 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 186.000
• 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

References

1. Qi Wu, Ziyi Chen, Zong Hou, Zhiqiang Liu, Rong Sun, Shu Liu.  (2026)  Multi-omics Reveals Hepatotoxic Mechanisms and Key Toxic Components of Polygoni Multiflori Radix and Its Processed Products.  PHYTOMEDICINE,      [PMID:41655553] [10.1016/j.phymed.2026.157908]