Asp-Ala - ≥98% , CAS No.13433-02-8

CAS: 13433-02-8 Cat. No.: A1052300 Formula: C₇H₁₂N₂O₅ Molecular Weight: 204.18 PubChem CID: 5491963

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

Canonical Smiles

CC(C(=O)O)NC(=O)C(CC(=O)O)N

IUPAC Name

(3S)-3-amino-4-[[(1S)-1-carboxyethyl]amino]-4-oxobutanoic acid

InChIKey

DVUFTQLHHHJEMK-IMJSIDKUSA-N

INCHI

1S/C7H12N2O5/c1-3(7(13)14)9-6(12)4(8)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14)/t3-,4-/m0/s1

Isomeric SMILES

C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N

PubChem CID

5491963

Molecular Weight

204.18

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 Alpha amino acid amides Alanine and derivatives N-acyl amines Fatty acids and conjugates Dicarboxylic acids and derivatives Secondary carboxylic acid amides Amino acids Carboxylic acids 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 or derivatives - N-acyl-alpha-amino acid - N-acyl-l-alpha-amino acid - Alpha-amino acid amide - Alanine or derivatives - Alpha-amino acid or derivatives - N-acyl-amine - Dicarboxylic acid or derivatives - Fatty acyl - Fatty acid - Fatty amide - Secondary carboxylic acid amide - Amino acid - Carboxamide group - Amino acid or derivatives - Carboxylic acid - Organooxygen compound - Primary aliphatic amine - Primary amine - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - 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: 204.180 g/mol
• XLogP3: -4.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 204.075 Da
• Monoisotopic Mass: 204.075 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 252.000
• 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