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(2S)-2-(2-benzyl-3-{[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl}propanamido)-3-(1H-indol-3-yl)propanoic acid , CAS No.S608955, Inhibitor of Endothelin-converting enzyme 1

COA

Grade & Purity:

Moligand™

PubChem CID: 45485268

In stock

Item Number

S608955

Grouped product items
SKU	Size	Availability	Price	Qty
S608955-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$700.90
S608955-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,000.90

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Endothelin-converting enzyme 1 Inhibitor (4)

Basic Description

Synonyms	compound 22
Specifications & Purity	Moligand™
Grade	Moligand™
Action Type	INHIBITOR
Mechanism of action	Inhibitor of Endothelin-converting enzyme 1

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 N-acyl-alpha amino acids and derivatives
        Level8 N-acyl-alpha amino acids
        Level9 N-acyl-L-alpha-amino acids

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 - N-acyl-alpha amino acids and derivatives - N-acyl-alpha amino acids
Direct Parent	N-acyl-L-alpha-amino acids
Alternative Parents	Indolyl carboxylic acids and derivatives 3-alkylindoles Benzyloxycarbonyls Substituted pyrroles Fatty amides Carbamate esters Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organophosphorus compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	N-acyl-l-alpha-amino acid - Indolyl carboxylic acid derivative - Benzyloxycarbonyl - 3-alkylindole - Indole - Indole or derivatives - Monocyclic benzene moiety - Fatty amide - Substituted pyrrole - Benzenoid - Fatty acyl - Carbamic acid ester - Pyrrole - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organonitrogen compound - Carbonyl group - Organooxygen compound - Organophosphorus compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom.
External Descriptors	Not available
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)

ECE1 Tchem Endothelin-converting enzyme 1 (2 Activities)

Discover Target: ECE1

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

MME Tclin Neprilysin (1 Activities)

Discover Target: MME

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

MME Tclin Neprilysin (838 Activities)

Discover Target: MME

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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	(2S)-2-(2-benzyl-3-{[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl}propanamido)-3-(1H-indol-3-yl)propanoic acid
INCHI	InChI=1S/C37H38N3O7P/c41-35(39-33(36(42)43)22-29-23-38-32-19-11-10-18-31(29)32)30(20-26-12-4-1-5-13-26)25-48(45,46)34(21-27-14-6-2-7-15-27)40-37(44)47-24-28-16-8-3-9-17-28/h1-19,23,30,33-34,38H,20-22,24-25H2,(H,39,41)(H,40,44)(H,42,43)(H,45,46)/t30?,33-,34+/m0/s1
InChIKey	WWTBZEKOSBFBEM-SPWPXUSOSA-N
Smiles	O=C(N[C@H](P(=O)(CC(C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)Cc1ccccc1)O)Cc1ccccc1)OCc1ccccc1
Isomeric SMILES	C1=CC=C(C=C1)C[C@H](NC(=O)OCC2=CC=CC=C2)P(=O)(CC(CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)O)O
PubChem CID	45485268

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