L-Proline, 1-[(2S)-2-[[(1,1-dimethylethoxy)carbonyl]amino]-1-oxo-8-nonen-1-yl]-4-hydroxy-, (4R)- , CAS No.552335-47-4

CAS: 552335-47-4 Cat. No.: L1031169 PubChem CID: 20765202

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NC(CCCCCC=C)C(=O)N1CC(CC1C(=O)O)O
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carboxylic acid
• InChIKey: OMMAVELVJUFTFD-ILXRZTDVSA-N
• INCHI: 1S/C19H32N2O6/c1-5-6-7-8-9-10-14(20-18(26)27-19(2,3)4)16(23)21-12-13(22)11-15(21)17(24)25/h5,13-15,22H,1,6-12H2,2-4H3,(H,20,26)(H,24,25)/t13-,14+,15+/m1/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@@H](CCCCCC=C)C(=O)N1C[C@@H](C[C@H]1C(=O)O)O
• PubChem CID: 20765202

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: Proline and derivatives N-acyl-L-alpha-amino acids Alpha amino acid amides Pyrrolidine carboxylic acids N-acylpyrrolidines Tertiary carboxylic acid amides Carbamate esters Secondary alcohols Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-dipeptide - N-acyl-alpha-amino acid - Proline or derivatives - N-acyl-alpha amino acid or derivatives - N-acyl-l-alpha-amino acid - Alpha-amino acid amide - Alpha-amino acid or derivatives - N-acylpyrrolidine - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Tertiary carboxylic acid amide - Pyrrolidine - Carbamic acid ester - Secondary alcohol - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Alcohol - Organonitrogen compound - Carbonyl group - Organic oxygen 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: Not available

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: 384.500 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 11
• Exact Mass: 384.226 Da
• Monoisotopic Mass: 384.226 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 543.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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