Boc-Val-Ala-PAB , CAS No.1884577-99-4

CAS: 1884577-99-4 Cat. No.: B646158 Fórmula: C₂₀H₃₁N₃O₅ Peso molecular: 393.5 PubChem CID: 100029289

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Boc-Val-Ala-PAB is a cathepsin cleavable ADC linker that is used for making antibody-drug conjugate (ADCs).

Form:Solid

Specifications

Mecanismos bioquímicos e fisiológicos

Boc-Val-Ala-PAB is a cathepsin cleavable ADC linker that is used for making antibody-drug conjugate (ADCs).

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Nomes e identificadores

• Sorrisos canónicos: CC(C)C(C(=O)NC(C)C(=O)NC1=CC=C(C=C1)CO)NC(=O)OC(C)(C)C
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• InChIKey: AWZITSKTOAURSJ-BBRMVZONSA-N
• INCHI: 1S/C20H31N3O5/c1-12(2)16(23-19(27)28-20(4,5)6)18(26)21-13(3)17(25)22-15-9-7-14(11-24)8-10-15/h7-10,12-13,16,24H,11H2,1-6H3,(H,21,26)(H,22,25)(H,23,27)/t13-,16-/m0/s1
• SMILES isoméricas: C[C@@H](C(=O)NC1=CC=C(C=C1)CO)NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C
• PubChem CID: 100029289
• Peso molecular: 393.5

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: Valine and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides Alanine and derivatives Anilides Benzyl alcohols N-arylamides N-acyl amines Carbamate esters Secondary carboxylic acid amides Hydrocarbon derivatives Carbonyl compounds Organic oxides Aromatic alcohols Organopnictogen compounds Primary alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-dipeptide - N-acyl-alpha amino acid or derivatives - Valine or derivatives - Alpha-amino acid amide - Alanine or derivatives - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Anilide - Benzyl alcohol - N-arylamide - Monocyclic benzene moiety - N-acyl-amine - Fatty amide - Benzenoid - Fatty acyl - Carbamic acid ester - Carboxamide group - Secondary carboxylic acid amide - Alcohol - Organonitrogen compound - Organooxygen compound - Primary alcohol - Aromatic alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 393.500 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 393.226 Da
• Monoisotopic Mass: 393.226 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 536.000
• 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