(S,R,S)-AHPC-Boc , CAS No.1448189-98-7

CAS: 1448189-98-7 Cat. No.: S1289579 Molecular Weight: 530.68 PubChem CID: 117727555

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)OC(C)(C)C)O
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• InChIKey: PKNFPFFOAWITLF-RZUBCFFCSA-N
• INCHI: 1S/C27H38N4O5S/c1-16-21(37-15-29-16)18-10-8-17(9-11-18)13-28-23(33)20-12-19(32)14-31(20)24(34)22(26(2,3)4)30-25(35)36-27(5,6)7/h8-11,15,19-20,22,32H,12-14H2,1-7H3,(H,28,33)(H,30,35)/t19-,20+,22-/m1/s1
• Isomeric SMILES: CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)O
• PubChem CID: 117727555
• Molecular Weight: 530.68

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 Alpha amino acid amides Pyrrolidinecarboxamides N-acylpyrrolidines N-acyl amines Benzene and substituted derivatives Thiazoles Tertiary carboxylic acid amides Heteroaromatic compounds Carbamate esters Secondary alcohols Organic carbonic acids and derivatives Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-dipeptide - Valine or derivatives - Proline or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - Pyrrolidine-2-carboxamide - Pyrrolidine carboxylic acid or derivatives - N-acylpyrrolidine - Fatty acyl - Benzenoid - N-acyl-amine - Fatty amide - Monocyclic benzene moiety - Heteroaromatic compound - Carbamic acid ester - Thiazole - Tertiary carboxylic acid amide - Pyrrolidine - Azole - Secondary alcohol - Carbonic acid derivative - Carboxamide group - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Alcohol - 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: 530.700 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 530.256 Da
• Monoisotopic Mass: 530.256 Da
• Topological Polar Surface Area: 149.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 819.000
• 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