AC1Olquz - ≥95% , CAS No.7801-38-9

CAS: 7801-38-9 Cat. No.: A978141 PubChem CID: 7408175

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)O)NC(=O)C1CCCN1C(=O)OCC2=CC=CC=C2
• IUPAC Name: 2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetic acid
• InChIKey: WOTUJALMKRAEDD-IRXDYDNUSA-N
• INCHI: 1S/C21H29N3O6/c1-14(2)11-16(19(27)22-12-18(25)26)23-20(28)17-9-6-10-24(17)21(29)30-13-15-7-4-3-5-8-15/h3-5,7-8,14,16-17H,6,9-13H2,1-2H3,(H,22,27)(H,23,28)(H,25,26)/t16-,17-/m0/s1
• Isomeric SMILES: CC(C)C[C@@H](C(=O)NCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)OCC2=CC=CC=C2
• Alternate CAS: 7801-38-9
• PubChem CID: 7408175

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Not available
• Direct Parent: Peptides
• Alternative Parents: Leucine and derivatives Proline and derivatives N-acyl-alpha amino acids Alpha amino acid amides Benzyloxycarbonyls Pyrrolidinecarboxamides Pyrrolidine carboxylic acids N-acyl amines Carbamate esters Secondary carboxylic acid amides Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha peptide - Leucine or derivatives - Proline or derivatives - N-acyl-alpha-amino acid - 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 acyl - N-acyl-amine - Fatty amide - Benzenoid - Carbamic acid ester - Pyrrolidine - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
• 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: 419.500 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 419.206 Da
• Monoisotopic Mass: 419.206 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 618.000
• 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