Pro-val , CAS No.52899-09-9

CAS: 52899-09-9 Cat. No.: P1255387 EC Number: 109-172-2 PubChem CID: 152307

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

Canonical Smiles

CC(C)C(C(=O)O)NC(=O)C1CCCN1

IUPAC Name

(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid

InChIKey

AWJGUZSYVIVZGP-YUMQZZPRSA-N

INCHI

1S/C10H18N2O3/c1-6(2)8(10(14)15)12-9(13)7-4-3-5-11-7/h6-8,11H,3-5H2,1-2H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1

Isomeric SMILES

CC(C)[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1

Alternate CAS

20488-27-1,52899-09-9

PubChem CID

152307

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: Valine and derivatives Proline and derivatives N-acyl-L-alpha-amino acids Alpha amino acid amides Pyrrolidinecarboxamides Heterocyclic fatty acids Methyl-branched fatty acids Secondary carboxylic acid amides Amino acids Azacyclic compounds Carboxylic acids Dialkylamines Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-dipeptide - Valine or derivatives - Proline or derivatives - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - N-acyl-l-alpha-amino acid - Alpha-amino acid amide - Alpha-amino acid or derivatives - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Branched fatty acid - Methyl-branched fatty acid - Heterocyclic fatty acid - Fatty acid - Fatty acyl - Pyrrolidine - Carboxamide group - Amino acid or derivatives - Secondary carboxylic acid amide - Amino acid - Carboxylic acid - Secondary aliphatic amine - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Secondary amine - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Amine - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Aliphatic 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: 214.260 g/mol
• XLogP3: -2.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 214.132 Da
• Monoisotopic Mass: 214.132 Da
• Topological Polar Surface Area: 78.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 253.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

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This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 52899-09-9. InChIKey AWJGUZSYVIVZGP-YUMQZZPRSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.