Ser-Asp - ≥97% , CAS No.2543-31-9

CAS: 2543-31-9 Cat. No.: S1020164 Molecular Weight: 220.18 PubChem CID: 7016057

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C(C(C(=O)O)NC(=O)C(CO)N)C(=O)O
• IUPAC Name: (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]butanedioic acid
• InChIKey: VBKBDLMWICBSCY-IMJSIDKUSA-N
• INCHI: 1S/C7H12N2O6/c8-3(2-10)6(13)9-4(7(14)15)1-5(11)12/h3-4,10H,1-2,8H2,(H,9,13)(H,11,12)(H,14,15)/t3-,4-/m0/s1
• Isomeric SMILES: C([C@@H](C(=O)O)NC(=O)[C@H](CO)N)C(=O)O
• Alternate CAS: 2543-31-9
• PubChem CID: 7016057
• Molecular Weight: 220.18

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: Aspartic acid and derivatives N-acyl-L-alpha-amino acids Serine and derivatives Alpha amino acid amides Fatty acids and conjugates Dicarboxylic acids and derivatives Secondary carboxylic acid amides Amino acids Carboxylic acids Primary alcohols Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-dipeptide - Aspartic acid or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - N-acyl-l-alpha-amino acid - Alpha-amino acid amide - Serine or derivatives - Alpha-amino acid or derivatives - Dicarboxylic acid or derivatives - Fatty acid - Amino acid or derivatives - Carboxamide group - Amino acid - Secondary carboxylic acid amide - Carboxylic acid - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Primary aliphatic amine - Organopnictogen compound - Carbonyl group - Alcohol - Amine - Primary alcohol - Primary amine - Organic oxygen compound - Hydrocarbon derivative - Aliphatic acyclic 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: 220.180 g/mol
• XLogP3: -5.200
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 220.07 Da
• Monoisotopic Mass: 220.07 Da
• Topological Polar Surface Area: 150.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 266.000
• 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