Phthaloyl-DL-alanine - ≥98% , CAS No.19506-87-7

CAS: 19506-87-7 Cat. No.: N132696 Molecular Weight: 219.199 EC Number: 243-117-4

GRADE & PURITY ≥98%

Synonyms

N-Phthalyl- | 2-Isoindolineacetic acid, 1,3-dioxo-alpha-methyl-, delta- | AKOS000200643 | UNII-0D51CRF76E | FT-0673885 | 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid | trans,trans-4'-Propyl-4-ethoxy-bicyclohexyl | A923938 | MFCD00082600 | STK3

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Application

N-Phthalyl-alanine is used in the preparation of endothiopeptide inhibitors of HIV-1 Protease.

Specifications

Synonyms

N-Phthalyl- | 2-Isoindolineacetic acid, 1, 3-dioxo-alpha-methyl-, delta- | AKOS000200643 | UNII-0D51CRF76E | FT-0673885 | 2-(1, 3-dioxo-2, 3-dihydro-1H-isoindol-2-yl)propanoic acid | trans, trans-4'-Propyl-4-ethoxy-bicyclohexyl | A923938 | MFCD00082600 | STK3

Specifications & Purity

≥98%

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

≥98%

Names and Identifiers

• Pubchem Sid: 504755850
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755850
• Canonical Smiles: CC(C(=O)O)N1C(=O)C2=CC=CC=C2C1=O
• IUPAC Name: 2-(1,3-dioxoisoindol-2-yl)propanoic acid
• InChIKey: OZWUITKBAWTEAQ-UHFFFAOYSA-N
• INCHI: 1S/C11H9NO4/c1-6(11(15)16)12-9(13)7-4-2-3-5-8(7)10(12)14/h2-6H,1H3,(H,15,16)
• Isomeric SMILES: CC(C(=O)O)N1C(=O)C2=CC=CC=C2C1=O
• Molecular Weight: 219.199
• Reaxy-Rn: 86452
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=86452&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indolyl carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolyl carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolyl carboxylic acids and derivatives
• Alternative Parents: Phthalimides Alanine and derivatives Isoindoles Indoles N-substituted carboxylic acid imides Benzenoids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolyl carboxylic acid derivative - Phthalimide - Alanine or derivatives - Alpha-amino acid or derivatives - Isoindolone - Indole - Isoindoline - Isoindole - Isoindole or derivatives - Benzenoid - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. These are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.
• 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

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

Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Dichloromethane, Ether, Ethyl Acetate, Methanol
• Melt Point(°C): 155-164℃
• Molecular Weight: 219.190 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 219.053 Da
• Monoisotopic Mass: 219.053 Da
• Topological Polar Surface Area: 74.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 328.000
• 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