N-[3-(2-Furyl)acryloyl]-L-phenylalanyl-glycyl-glycine - Moligand™, ≥98% , CAS No.64967-39-1

CAS: 64967-39-1 Cat. No.: N135249 Molecular Weight: 399.4

GRADE & PURITY Moligand™, ≥98%

Synonyms

MFCD00036816 | AS-71985 | 2-{2-[(2S)-2-[(2E)-3-(furan-2-yl)prop-2-enamido]-3-phenylpropanamido]acetamido}acetic acid | ANGIOTENSIN-CONVERTING ENZYME SUBSTRATE | N-[3-(2-Furyl)acryloyl]-Phe-Gly-Gly | AKOS024386390 | H11493 | N-(3-(2-furyl)acryloyl)-L-pheny

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

N-[3-(2-Furyl)acryloyl]-Phe-Gly-Gly acts as a substrate for angiotensin converting enzyme (ACE), and is used in inhibitory assays of ACE.
Application
N-[3-(2-Furyl)acryloyl]-Phe-Gly-Gly has been used for kinetic spectrophotometric assay of ACE (angiotensin converting enzyme) inhibitory activity.

Specifications

Synonyms

MFCD00036816 | AS-71985 | 2-{2-[(2S)-2-[(2E)-3-(furan-2-yl)prop-2-enamido]-3-phenylpropanamido]acetamido}acetic acid | ANGIOTENSIN-CONVERTING ENZYME SUBSTRATE | N-[3-(2-Furyl)acryloyl]-Phe-Gly-Gly | AKOS024386390 | H11493 | N-(3-(2-furyl)acryloyl)-L-pheny

Specifications & Purity

Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CC(C(=O)NCC(=O)NCC(=O)O)NC(=O)C=CC2=CC=CO2
• IUPAC Name: 2-[[2-[[(2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
• InChIKey: ZDLZKMDMBBMJLI-FDMDGMSGSA-N
• INCHI: 1S/C20H21N3O6/c24-17(9-8-15-7-4-10-29-15)23-16(11-14-5-2-1-3-6-14)20(28)22-12-18(25)21-13-19(26)27/h1-10,16H,11-13H2,(H,21,25)(H,22,28)(H,23,24)(H,26,27)/b9-8+/t16-/m0/s1
• Isomeric SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)NCC(=O)NCC(=O)O)NC(=O)/C=C/C2=CC=CO2
• Molecular Weight: 399.4
• Reaxy-Rn: 32002969
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=32002969&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 Peptides
          • Level6 Oligopeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Oligopeptides
• Alternative Parents: Phenylalanine and derivatives N-acyl-alpha amino acids Alpha amino acid amides Amphetamines and derivatives Fatty amides Heteroaromatic compounds Furans Secondary carboxylic acid amides Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-oligopeptide - Phenylalanine or derivatives - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - Alpha-amino acid amide - Amphetamine or derivatives - Alpha-amino acid or derivatives - N-substituted-alpha-amino acid - Fatty acyl - Benzenoid - Fatty amide - Monocyclic benzene moiety - Heteroaromatic compound - Furan - Secondary carboxylic acid amide - Carboxamide group - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
• 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 1M NH4OH (50 mg/mL), methanol (1%), DMF (50 mg/mL), and DMSO. Insoluble in water.
• Molecular Weight: 399.400 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 399.143 Da
• Monoisotopic Mass: 399.143 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 615.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1