Z-Ala-Pro-OH - ≥98% , CAS No.21027-01-0

CAS: 21027-01-0 Cat. No.: Z709738 Molecular Weight: 320.34 PubChem CID: 5388928

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Product Properties

• ALogP: 1.7

Names and Identifiers

• Canonical Smiles: CC(C(=O)N1CCCC1C(=O)O)NC(=O)OCC2=CC=CC=C2
• IUPAC Name: (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
• InChIKey: RSSOZTMMMIWOJB-AAEUAGOBSA-N
• INCHI: 1S/C16H20N2O5/c1-11(14(19)18-9-5-8-13(18)15(20)21)17-16(22)23-10-12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,17,22)(H,20,21)/t11-,13-/m0/s1
• Isomeric SMILES: C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)OCC2=CC=CC=C2
• PubChem CID: 5388928
• Molecular Weight: 320.34

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 Benzyloxycarbonyls Pyrrolidine carboxylic acids N-acylpyrrolidines Tertiary carboxylic acid amides Carbamate esters Organic carbonic acids and derivatives Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-dipeptide - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - N-acyl-l-alpha-amino acid - Proline or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - Benzyloxycarbonyl - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine carboxylic acid - N-acylpyrrolidine - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Tertiary carboxylic acid amide - Pyrrolidine - Carbonic acid derivative - Carboxamide group - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Aromatic 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: 320.340 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 320.137 Da
• Monoisotopic Mass: 320.137 Da
• Topological Polar Surface Area: 95.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 448.000
• 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