N-[2’-(1H-tetrazol-5-yl)biphenyl-4-yl methyl]-N-Valeryl-(L)-Valine methyl ester - ≥95% , CAS No.137863-17-3

CAS: 137863-17-3 Cat. No.: N302521 Molecular Weight: 449.56 EC Number: 619-694-7

GRADE & PURITY ≥95%

Synonyms

UJTNRXYTECQKFO-QHCPKHFHSA-N | (S)-Methyl 2-(N-((2'-(1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)pentanamido)-3-methylbutanoate | 7BZQ418Z0J | METHYL (2S)-3-METHYL-2-(N-{[2'-(2H-1,2,3,4-TETRAZOL-5-YL)-[1,1'-BIPHENYL]-4-YL]METHYL}PENTANAMIDO)BUTANOATE | Q

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Valsartan Methyl Ester (Valsartan USP Related Compound E) is an analog of Valsartan , is a nonpeptide angiotensin II AT1-receptor antagonist. Antihypertensive.

Specifications

Synonyms

UJTNRXYTECQKFO-QHCPKHFHSA-N | (S)-Methyl 2-(N-((2'-(1H-tetrazol-5-yl)-[1, 1'-biphenyl]-4-yl)methyl)pentanamido)-3-methylbutanoate | 7BZQ418Z0J | METHYL (2S)-3-METHYL-2-(N-{[2'-(2H-1, 2, 3, 4-TETRAZOL-5-YL)-[1, 1'-BIPHENYL]-4-YL]METHYL}PENTANAMIDO)BUTANOATE | Q

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: 504766551
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766551
• Canonical Smiles: CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)OC
• IUPAC Name: methyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate
• InChIKey: UJTNRXYTECQKFO-QHCPKHFHSA-N
• INCHI: 1S/C25H31N5O3/c1-5-6-11-22(31)30(23(17(2)3)25(32)33-4)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)24-26-28-29-27-24/h7-10,12-15,17,23H,5-6,11,16H2,1-4H3,(H,26,27,28,29)/t23-/m0/s1
• Isomeric SMILES: CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@@H](C(C)C)C(=O)OC
• Molecular Weight: 449.56
• Reaxy-Rn: 60128701
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=60128701&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 Alpha amino acid esters

• 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: Alpha amino acid esters
• Alternative Parents: Valine and derivatives Biphenyls and derivatives Phenyltetrazoles and derivatives Fatty acid esters N-acyl amines Tertiary carboxylic acid amides Methyl esters Heteroaromatic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - Valine or derivatives - Biphenyl - Phenyltetrazole - Fatty acid ester - Monocyclic benzene moiety - N-acyl-amine - Benzenoid - Fatty acyl - Azole - Methyl ester - Tetrazole - Tertiary carboxylic acid amide - Heteroaromatic compound - Carboxamide group - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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)

AGTR1 Tclin Type-1 angiotensin II receptor (1 Activities)

Discover Target: AGTR1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)

Discover Target: AGTR1

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

Associated Targets(non-human)

Oryctolagus cuniculus (11301 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
• Molecular Weight: 449.500 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 11
• Exact Mass: 449.243 Da
• Monoisotopic Mass: 449.243 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 623.000
• 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