benzyl (2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate - ≥95% , CAS No.14485-80-4

CAS: 14485-80-4 Cat. No.: B1059779 Molecular Weight: 418.5 PubChem CID: 7272433

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)CC(C(=O)NCC(=O)N)NC(=O)C1CCCN1C(=O)OCC2=CC=CC=C2
• IUPAC Name: benzyl (2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• InChIKey: OHIXEKXBUUHYHX-IRXDYDNUSA-N
• INCHI: 1S/C21H30N4O5/c1-14(2)11-16(19(27)23-12-18(22)26)24-20(28)17-9-6-10-25(17)21(29)30-13-15-7-4-3-5-8-15/h3-5,7-8,14,16-17H,6,9-13H2,1-2H3,(H2,22,26)(H,23,27)(H,24,28)/t16-,17-/m0/s1
• Isomeric SMILES: CC(C)C[C@@H](C(=O)NCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)OCC2=CC=CC=C2
• PubChem CID: 7272433
• Molecular Weight: 418.5

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: Leucine and derivatives N-acyl-alpha amino acids and derivatives Proline and derivatives Alpha amino acid amides Benzyloxycarbonyls Pyrrolidine carboxylic acids Pyrrolidinecarboxamides N-acyl amines Carbamate esters Primary carboxylic acid amides Secondary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-oligopeptide - Leucine 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 - Benzyloxycarbonyl - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Monocyclic benzene moiety - Fatty amide - N-acyl-amine - Fatty acyl - Benzenoid - Pyrrolidine - Carbamic acid ester - Primary carboxylic acid amide - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic nitrogen 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: 418.500 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 418.222 Da
• Monoisotopic Mass: 418.222 Da
• Topological Polar Surface Area: 131.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 619.000
• 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