N-Acetyl-Ile-Glu-Pro-Asp-p-nitroanilide - ≥97%(HPLC) , CAS No.216757-29-8

CAS: 216757-29-8 Cat. No.: A118745 Molecular Weight: 638.6 PubChem CID: 2826717

GRADE & PURITY ≥97%(HPLC)

Synonyms

(4S)-4-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-5-[(2S)-2-[[(2S)-3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid | L-alpha-Asparagine, N-acetyl-L-isoleucyl-L-alpha-glutamyl-L-prolyl-N-(4-nitrophenyl)- (9C

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

(4S)-4-[[(2S, 3S)-2-acetamido-3-methylpentanoyl]amino]-5-[(2S)-2-[[(2S)-3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid | L-alpha-Asparagine, N-acetyl-L-isoleucyl-L-alpha-glutamyl-L-prolyl-N-(4-nitrophenyl)- (9C

Specifications & Purity

≥97%(HPLC)

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.

Purity

≥97%(HPLC)

Names and Identifiers

• Pubchem Sid: 488194084
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194084
• Canonical Smiles: CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)C
• IUPAC Name: (4S)-4-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-5-[(2S)-2-[[(2S)-3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
• InChIKey: YXEIIOVAGGAMCZ-NYMCBPKFSA-N
• INCHI: 1S/C28H38N6O11/c1-4-15(2)24(29-16(3)35)27(42)31-19(11-12-22(36)37)28(43)33-13-5-6-21(33)26(41)32-20(14-23(38)39)25(40)30-17-7-9-18(10-8-17)34(44)45/h7-10,15,19-21,24H,4-6,11-14H2,1-3H3,(H,29,35)(H,30,40)(H,31,42)(H,32,41)(H,36,37)(H,38,39)/t15-,19-,20-,21-,24-/m0/s1
• Isomeric SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)C
• WGK Germany: 3
• PubChem CID: 2826717
• Molecular Weight: 638.6

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: Aspartic acid and derivatives Isoleucine and derivatives Proline and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides Anilides Nitrobenzenes Pyrrolidinecarboxamides Nitroaromatic compounds N-arylamides N-acylpyrrolidines Dicarboxylic acids and derivatives N-acyl amines Tertiary carboxylic acid amides Acetamides Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Carboxylic acids Organic zwitterions Carbonyl compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-oligopeptide - Isoleucine or derivatives - Aspartic acid or derivatives - Proline or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Nitrobenzene - Anilide - Nitroaromatic compound - N-arylamide - Pyrrolidine-2-carboxamide - Pyrrolidine carboxylic acid or derivatives - N-acylpyrrolidine - Fatty acyl - N-acyl-amine - Fatty amide - Dicarboxylic acid or derivatives - Benzenoid - Monocyclic benzene moiety - Acetamide - Pyrrolidine - Tertiary carboxylic acid amide - Secondary carboxylic acid amide - Carboxamide group - Organic nitro compound - C-nitro compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid - Azacycle - Propargyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Organic oxide - Organooxygen compound - Carbonyl group - Organic zwitterion - Organonitrogen compound - Aromatic heteromonocyclic 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: 634.600 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 15
• Exact Mass: 634.26 Da
• Monoisotopic Mass: 634.26 Da
• Topological Polar Surface Area: 257.000 Ų
• Heavy Atom Count: 45
• Formal Charge: 0
• Complexity: 1130.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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