H-Pro-Asp-OH - ≥95% , CAS No.85227-98-1

CAS: 85227-98-1 Cat. No.: H1054124 PubChem CID: 7079450

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

C1CC(NC1)C(=O)NC(CC(=O)O)C(=O)O

IUPAC Name

(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanedioic acid

InChIKey

GLEOIKLQBZNKJZ-WDSKDSINSA-N

INCHI

1S/C9H14N2O5/c12-7(13)4-6(9(15)16)11-8(14)5-2-1-3-10-5/h5-6,10H,1-4H2,(H,11,14)(H,12,13)(H,15,16)/t5-,6-/m0/s1

Isomeri SMILES

C1C[C@H](NC1)C(=O)N[C@@H](CC(=O)O)C(=O)O

PubChem CID

7079450

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: Aspartic acid and derivatives Proline and derivatives N-acyl-L-alpha-amino acids Alpha amino acid amides Pyrrolidinecarboxamides Heterocyclic fatty acids Dicarboxylic acids and derivatives Secondary carboxylic acid amides Amino acids Dialkylamines Carboxylic acids Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-dipeptide - Aspartic acid or derivatives - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - N-acyl-l-alpha-amino acid - Proline or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - Pyrrolidine-2-carboxamide - Pyrrolidine carboxylic acid or derivatives - Heterocyclic fatty acid - Dicarboxylic acid or derivatives - Fatty acyl - Fatty acid - Pyrrolidine - Amino acid - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Carboxylic acid - Secondary aliphatic amine - Azacycle - Organoheterocyclic compound - Secondary amine - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Amine - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Aliphatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
• External Descriptors: dipeptide

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

Proprietà chimiche e fisiche

• Peso molecolare: 230.220 g/mol
• XLogP3: -4.600
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 230.09 Da
• Monoisotopic Mass: 230.09 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 304.000
• 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