N-Acetyl-DL-phenylalanine β-naphthyl ester - ≥95% , CAS No.20874-31-1

CAS: 20874-31-1 Cat. No.: N486864 Molecular Weight: 333.38 EC Number: 686-357-9

GRADE & PURITY ≥95%

Synonyms

HMS3085B07 | CGP-79787D | N-Acetyl-DL-phenylalanine 2-naphthyl ester (DL-APNE) | N-Acetyl-DL-phenylalanine beta-naphthyl ester | CHEBI:7219 | beta-naphthyl N-acetylphenylalaninate | CIS-1-(BOC-AMINO)-3-(HYDROXYMETHYL)CYCLOBUTANE | SMR001560698 | DL-APNE |

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

HMS3085B07 | CGP-79787D | N-Acetyl-DL-phenylalanine 2-naphthyl ester (DL-APNE) | N-Acetyl-DL-phenylalanine beta-naphthyl ester | CHEBI:7219 | beta-naphthyl N-acetylphenylalaninate | CIS-1-(BOC-AMINO)-3-(HYDROXYMETHYL)CYCLOBUTANE | SMR001560698 | DL-APNE |

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: 504756394
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756394
• Canonical Smiles: CC(=O)NC(CC1=CC=CC=C1)C(=O)OC2=CC3=CC=CC=C3C=C2
• IUPAC Name: naphthalen-2-yl 2-acetamido-3-phenylpropanoate
• InChIKey: BBXRRTJNJCPGBU-UHFFFAOYSA-N
• INCHI: 1S/C21H19NO3/c1-15(23)22-20(13-16-7-3-2-4-8-16)21(24)25-19-12-11-17-9-5-6-10-18(17)14-19/h2-12,14,20H,13H2,1H3,(H,22,23)
• Isomeric SMILES: CC(=O)NC(CC1=CC=CC=C1)C(=O)OC2=CC3=CC=CC=C3C=C2
• WGK Germany: 3
• Molecular Weight: 333.38
• Reaxy-Rn: 3160734
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3160734&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: N-acyl-alpha amino acids and derivatives Alpha amino acid esters Naphthalenes Amphetamines and derivatives Fatty acid esters Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboximidic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Phenylalanine or derivatives - Alpha-amino acid ester - N-acyl-alpha amino acid or derivatives - Amphetamine or derivatives - Naphthalene - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Carboxylic acid ester - Carboximidic acid - Carboximidic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Aromatic homopolycyclic 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: alpha-amino acid ester - phenylalanine derivative

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

Associated Targets(Human)

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RACGAP1 Tbio Rac GTPase-activating protein 1 (2057 Activities)

Discover Target: RACGAP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: n20D1.62
• Boil Point(°C): 589.8° C at 760 mmHg
• Molecular Weight: 333.400 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 333.136 Da
• Monoisotopic Mass: 333.136 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 458.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1