H-ASP-PHE-OH - ≥98% , CAS No.13433-09-5

CAS: 13433-09-5 Cat. No.: H302429 Molecular Weight: 280.28

GRADE & PURITY ≥98%

Synonyms

H-ASP-PHE-OH | EB 1089 | Demethylaspartame | N-L-aspartyl-L-PhenylAlanine | ASP-PHE | SCHEMBL135366 | Iso-D-glutamine | L-Aspartyl-L-phenylalanine; Aspartame Imp. B (EP); Aspartame Impurity B | Aspartylphenylalanine | Aspartyl-phenylalanine | MFCD00063155

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

H-ASP-PHE-OH | EB 1089 | Demethylaspartame | N-L-aspartyl-L-PhenylAlanine | ASP-PHE | SCHEMBL135366 | Iso-D-glutamine | L-Aspartyl-L-phenylalanine; Aspartame Imp. B (EP); Aspartame Impurity B | Aspartylphenylalanine | Aspartyl-phenylalanine | MFCD00063155

Specifications & Purity

≥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.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504756168
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756168
• Canonical Smiles: C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CC(=O)O)N
• IUPAC Name: (3S)-3-amino-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
• InChIKey: YZQCXOFQZKCETR-UWVGGRQHSA-N
• INCHI: 1S/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1
• Isomeric SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N
• Molecular Weight: 280.28
• Reaxy-Rn: 13557328
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13557328&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Not available
• Direct Parent: Peptides
• Alternative Parents: Phenylalanine and derivatives N-acyl-alpha amino acids Phenylpropanoic acids Beta amino acids and derivatives Amphetamines and derivatives Dicarboxylic acids and derivatives Amino acids Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Carboximidic acids Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha peptide - Phenylalanine or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Beta amino acid or derivatives - 3-phenylpropanoic-acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Amino acid or derivatives - Amino acid - Carboximidic acid derivative - Carboxylic acid - Carboximidic acid - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Primary aliphatic amine - Organonitrogen compound - Organooxygen compound - Primary amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
• External Descriptors: dipeptide

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)

ACE Tclin Angiotensin-converting enzyme (1423 Activities)

Discover Target: ACE

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

Mechanisms of Action

Chemical and Physical Properties

• Specific Rotation[α]: 9.5 - 15.5°（c = 1 in 0.5 M HCl）
• Melt Point(°C): 236-239 °C(lit.)
• Molecular Weight: 280.280 g/mol
• XLogP3: -3.300
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 280.106 Da
• Monoisotopic Mass: 280.106 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 366.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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