N-Glutaryl-L-phenylalanine p-nitroanilide - E-L-two usions styrene-acrylic ammonia usions-p-nitroaniline , CAS No.5800-34-0

CAS: 5800-34-0 Cat. No.: G118721 Molecular Weight: 399.4 Beilstein Registry Number: 2919832

GRADE & PURITY E-L-two usions styrene-acrylic ammonia usions-p-nitroaniline

Synonyms

(S)-5-(1-(4-nitrophenylamino)-1-oxo-3-phenylpropan-2-ylamino)-5-oxopentanoic acid | (S)-5-((1-Benzyl-2-((4-nitrophenyl)amino)-2-oxoethyl)amino)-5-oxovaleric acid | N-Glutaryl-L-phenylalanine p-nitroanilide | Glutaryl-L-phenylalanine 4-nitroanilide | 5-Hyd

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

(S)-5-(1-(4-nitrophenylamino)-1-oxo-3-phenylpropan-2-ylamino)-5-oxopentanoic acid | (S)-5-((1-Benzyl-2-((4-nitrophenyl)amino)-2-oxoethyl)amino)-5-oxovaleric acid | N-Glutaryl-L-phenylalanine p-nitroanilide | Glutaryl-L-phenylalanine 4-nitroanilide | 5-Hyd

Specifications & Purity

E-L-two usions styrene-acrylic ammonia usions-p-nitroaniline

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.

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CC(C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)CCCC(=O)O
• IUPAC Name: 5-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
• InChIKey: LFZGBNATHRHOKZ-KRWDZBQOSA-N
• INCHI: 1S/C20H21N3O6/c24-18(7-4-8-19(25)26)22-17(13-14-5-2-1-3-6-14)20(27)21-15-9-11-16(12-10-15)23(28)29/h1-3,5-6,9-12,17H,4,7-8,13H2,(H,21,27)(H,22,24)(H,25,26)/t17-/m0/s1
• Isomeric SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)CCCC(=O)O
• WGK Germany: 3
• Molecular Weight: 399.4
• Beilstein: 2919832
• Reaxy-Rn: 2919832
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2919832&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 Phenylalanine and derivatives

• 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: Phenylalanine and derivatives
• Alternative Parents: N-acyl-alpha amino acids and derivatives Alpha amino acid amides Amphetamines and derivatives Nitrobenzenes Anilides Nitroaromatic compounds N-arylamides N-acyl amines Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Amphetamine or derivatives - Anilide - Nitrobenzene - Nitroaromatic compound - N-arylamide - Fatty acyl - Benzenoid - N-acyl-amine - Fatty amide - Monocyclic benzene moiety - Organic nitro compound - Secondary carboxylic acid amide - C-nitro compound - Carboxamide group - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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

Chemical and Physical Properties

• Molecular Weight: 399.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 399.143 Da
• Monoisotopic Mass: 399.143 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 577.000
• 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