Delapril diacid , CAS No.83398-08-7

CAS: 83398-08-7 Cat. No.: D941125 PubChem CID: 5488746

Storage

Room temperature

Specifications

Condições de armazenamento de armazenamento

Room temperature

Nomes e identificadores

Sorrisos canónicos

CC(C(=O)N(CC(=O)O)C1CC2=CC=CC=C2C1)NC(CCC3=CC=CC=C3)C(=O)O

IUPAC Name

(2S)-2-[[(2S)-1-[carboxymethyl(2,3-dihydro-1H-inden-2-yl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid

InChIKey

PHASTBJLWIZXKB-KKSFZXQISA-N

INCHI

1S/C24H28N2O5/c1-16(25-21(24(30)31)12-11-17-7-3-2-4-8-17)23(29)26(15-22(27)28)20-13-18-9-5-6-10-19(18)14-20/h2-10,16,20-21,25H,11-15H2,1H3,(H,27,28)(H,30,31)/t16-,21-/m0/s1

SMILES isoméricas

C[C@@H](C(=O)N(CC(=O)O)C1CC2=CC=CC=C2C1)N[C@@H](CCC3=CC=CC=C3)C(=O)O

CAS alternativo

83398-08-7

PubChem CID

5488746

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Peptidomimetics
      • Subclass Peptoid-peptide hybrids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Peptidomimetics
• Subclass: Peptoid-peptide hybrids
• Intermediate Tree Nodes: Not available
• Direct Parent: Peptoid-peptide hybrids
• Alternative Parents: Dipeptides N-acyl-alpha amino acids Alpha amino acid amides Alanine and derivatives L-alpha-amino acids Indanes Aralkylamines Benzene and substituted derivatives Dicarboxylic acids and derivatives Tertiary carboxylic acid amides Amino acids Dialkylamines Carboxylic acids Carbonyl compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Peptoid/peptide hybrid - Alpha-dipeptide - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alanine or derivatives - L-alpha-amino acid - Alpha-amino acid or derivatives - Alpha-amino acid - Indane - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Dicarboxylic acid or derivatives - Tertiary carboxylic acid amide - Amino acid - Amino acid or derivatives - Carboxamide group - Secondary amine - Carboxylic acid derivative - Secondary aliphatic amine - Carboxylic acid - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Amine - Organopnictogen compound - Organic oxygen compound - Aromatic homopolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as peptoid-peptide hybrids. These are compounds containing a peptoid-peptide backbone, which consists alternating amino acid and n-substituted amino acids linked to each other by a peptide bond.
• 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

Propriedades químicas e físicas

• Peso molecular: 424.500 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 424.2 Da
• Monoisotopic Mass: 424.2 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 31
• 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