N-Dansyl-D-ala-gly-4-nitro-phe-gly , CAS No.83960-27-4

CAS: 83960-27-4 Cat. No.: N970929 PubChem CID: 14647930

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

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: CC(C(=O)NCC(=O)NC(CC1=CC=C(C=C1)[N+](=O)[O-])C(=O)NCC(=O)O)NS(=O)(=O)C2=CC=CC3=C2C=CC=C3N(C)C
• IUPAC Name: 2-[[(2S)-2-[[2-[[(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoyl]amino]acetyl]amino]-3-(4-nitrophenyl)propanoyl]amino]acetic acid
• InChIKey: MIHGGGACSSHXPY-VGSWGCGISA-N
• INCHI: 1S/C28H32N6O9S/c1-17(32-44(42,43)24-9-5-6-20-21(24)7-4-8-23(20)33(2)3)27(38)29-15-25(35)31-22(28(39)30-16-26(36)37)14-18-10-12-19(13-11-18)34(40)41/h4-13,17,22,32H,14-16H2,1-3H3,(H,29,38)(H,30,39)(H,31,35)(H,36,37)/t17-,22+/m1/s1
• Isomeric SMILES: C[C@H](C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)[N+](=O)[O-])C(=O)NCC(=O)O)NS(=O)(=O)C2=CC=CC3=C2C=CC=C3N(C)C
• PubChem CID: 14647930

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Oligopeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Oligopeptides
• Alternative Parents: Phenylalanine and derivatives 1-naphthalene sulfonamides 1-naphthalene sulfonic acids and derivatives N-acyl-alpha amino acids Alpha amino acid amides Alanine and derivatives Amphetamines and derivatives Nitrobenzenes Nitroaromatic compounds Dialkylarylamines Organosulfonamides Fatty amides Aminosulfonyl compounds Secondary carboxylic acid amides Amino acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Organic salts Hydrocarbon derivatives Carbonyl compounds Organic zwitterions
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Alpha-oligopeptide - Phenylalanine or derivatives - 1-naphthalene sulfonamide - Naphthalene sulfonamide - 1-naphthalene sulfonic acid or derivatives - Naphthalene sulfonic acid or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alanine or derivatives - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - Naphthalene - Nitrobenzene - Tertiary aliphatic/aromatic amine - Nitroaromatic compound - Dialkylarylamine - Fatty acyl - Fatty amide - Organosulfonic acid amide - Benzenoid - Monocyclic benzene moiety - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Tertiary amine - Amino acid or derivatives - Secondary carboxylic acid amide - Amino acid - Carboxamide group - Organic nitro compound - C-nitro compound - Carboxylic acid - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Amine - Organic salt - Organic oxide - Organic zwitterion - Organic nitrogen compound - Organosulfur compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
• 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: 628.700 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 13
• Exact Mass: 628.195 Da
• Monoisotopic Mass: 628.195 Da
• Topological Polar Surface Area: 228.000 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 1150.000
• 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