N-benzoyl-L-tryptophan - ≥98% , CAS No.4302-66-3

CAS: 4302-66-3 Cat. No.: B357026 Molecular Weight: 308.34

GRADE & PURITY ≥98%

Synonyms

N-alpha-BenZoyl-L-tryptophane (BZ-L-Trp-OH) | SCHEMBL5191302 | (2S)-2-benzamido-3-(1H-indol-3-yl)propanoic acid | Benzoyl-L-tryptophan | WPBCXLCJWLNDPV-INIZCTEOSA-N | (S)-2-benzamido-3-(1H-indol-3-yl)propanoic acid | BZ-TRP-OH | MFCD00037946 | AKOS0160014

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyms

N-alpha-BenZoyl-L-tryptophane (BZ-L-Trp-OH) | SCHEMBL5191302 | (2S)-2-benzamido-3-(1H-indol-3-yl)propanoic acid | Benzoyl-L-tryptophan | WPBCXLCJWLNDPV-INIZCTEOSA-N | (S)-2-benzamido-3-(1H-indol-3-yl)propanoic acid | BZ-TRP-OH | MFCD00037946 | AKOS0160014

Specifications & Purity

≥98%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O
• IUPAC Name: (2S)-2-benzamido-3-(1H-indol-3-yl)propanoic acid
• InChIKey: WPBCXLCJWLNDPV-INIZCTEOSA-N
• INCHI: 1S/C18H16N2O3/c21-17(12-6-2-1-3-7-12)20-16(18(22)23)10-13-11-19-15-9-5-4-8-14(13)15/h1-9,11,16,19H,10H2,(H,20,21)(H,22,23)/t16-/m0/s1
• Isomeric SMILES: C1=CC=C(C=C1)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O
• Molecular Weight: 308.34
• Reaxy-Rn: 93203
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=93203&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Hippuric acids and derivatives
            • Level7 Hippuric acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides - Hippuric acids and derivatives
• Direct Parent: Hippuric acids
• Alternative Parents: N-acyl-alpha amino acids 3-alkylindoles Benzoyl derivatives Substituted pyrroles Heteroaromatic compounds Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hippuric acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - 3-alkylindole - Indole - Indole or derivatives - Benzoyl - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hippuric acids. These are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.
• 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)

MMP3 Tchem Matrix metalloproteinase 3 (3433 Activities)

Discover Target: MMP3

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

Associated Targets(non-human)

Rattus norvegicus (775804 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

• Sensitivity: light sensitive
• Molecular Weight: 308.300 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 308.116 Da
• Monoisotopic Mass: 308.116 Da
• Topological Polar Surface Area: 82.200 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 434.000
• 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