His-Asp - ≥97% , CAS No.41658-60-0

CAS: 41658-60-0 Cat. No.: H1048442 Molecular Weight: 270.24 PubChem CID: 7020094

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=C(NC=N1)CC(C(=O)NC(CC(=O)O)C(=O)O)N
• IUPAC Name: (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
• InChIKey: MDCTVRUPVLZSPG-BQBZGAKWSA-N
• INCHI: 1S/C10H14N4O5/c11-6(1-5-3-12-4-13-5)9(17)14-7(10(18)19)2-8(15)16/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1
• Isomeric SMILES: C1=C(NC=N1)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N
• Alternate CAS: 41658-60-0
• PubChem CID: 7020094
• Molecular Weight: 270.24

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 Dipeptides

• 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: Dipeptides
• Alternative Parents: Histidine and derivatives Aspartic acid and derivatives Acyl L-homoserines N-acyl-L-alpha-amino acids Alpha amino acid amides Imidazolyl carboxylic acids and derivatives Aralkylamines Dicarboxylic acids and derivatives Heteroaromatic compounds Amino acids Secondary carboxylic acid amides Carboxylic acids Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Monoalkylamines Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-dipeptide - Histidine or derivatives - Aspartic acid or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Acyl-homoserine - N-acyl-l-alpha-amino acid - Acyl-l-homoserine - Alpha-amino acid amide - Alpha-amino acid or derivatives - Imidazolyl carboxylic acid derivative - Aralkylamine - Dicarboxylic acid or derivatives - Fatty amide - Fatty acyl - Azole - Imidazole - Heteroaromatic compound - Secondary carboxylic acid amide - Amino acid or derivatives - Amino acid - Carboxamide group - Organoheterocyclic compound - Carboxylic acid - Azacycle - Primary amine - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Primary aliphatic amine - Organic oxide - Carbonyl group - Amine - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 270.240 g/mol
• XLogP3: -4.400
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 270.096 Da
• Monoisotopic Mass: 270.096 Da
• Topological Polar Surface Area: 158.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 362.000
• 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