Asp-Val , CAS No.13433-04-0

CAS: 13433-04-0 Cat. No.: A1030509 분자식: C₉H₁₆N₂O₅ 분자량: 232.230

Storage

Room temperature

사양

보관 조건

Room temperature

이름과 식별자

정식 스마일

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

IUPAC Name

(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-methylbutanoic acid

InChIKey

CPMKYMGGYUFOHS-FSPLSTOPSA-N

INCHI

1S/C9H16N2O5/c1-4(2)7(9(15)16)11-8(14)5(10)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/t5-,7-/m0/s1

분자량

232.230

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: Aspartic acid and derivatives Valine and derivatives N-acyl-L-alpha-amino acids Alpha amino acid amides Methyl-branched fatty acids N-acyl amines 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 - N-acyl-alpha amino acid or derivatives - N-acyl-l-alpha-amino acid - Valine or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - Methyl-branched fatty acid - Branched fatty acid - N-acyl-amine - Fatty acyl - Fatty acid - Dicarboxylic acid or derivatives - Fatty amide - Amino acid - Carboxamide group - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxylic acid - Primary aliphatic amine - Organooxygen compound - Primary amine - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Aliphatic acyclic compound
• 설명: 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

화학 및 물리적 특성

• 분자량: 232.230 g/mol
• XLogP3: -4.700
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 232.106 Da
• Monoisotopic Mass: 232.106 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 290.000
• 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