Boc-Val-Cit-PAB - ≥97% , CAS No.870487-09-5

CAS: 870487-09-5 Cat. No.: B597026 Fórmula: C₂₃H₃₇N₅O₆ Peso molecular: 479.57 PubChem CID: 59841854

GRADE & PURITY ≥97%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Boc-Val-Cit-PAB is a cleavable ADC linker. The Val-Cit will specifically be cleaved by Cathepsin B. As this enzyme is only present in the lysosome, the ADC payload will be released only in the cell.

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

Pubchem Sid

528763608

Sonrisas canónicas

CC(C)C(C(=O)NC(CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CO)NC(=O)OC(C)(C)C

IUPAC Name

tert-butyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

InChIKey

VYCVAPFXSOAOCL-ROUUACIJSA-N

INCHI

1S/C23H37N5O6/c1-14(2)18(28-22(33)34-23(3,4)5)20(31)27-17(7-6-12-25-21(24)32)19(30)26-16-10-8-15(13-29)9-11-16/h8-11,14,17-18,29H,6-7,12-13H2,1-5H3,(H,26,30)(H,27,31)(H,28,33)(H3,24,25,32)/t17-,18-/m0/s1

Isómeros SMILES

CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CO)NC(=O)OC(C)(C)C

PubChem CID

59841854

Peso molecular

479.57

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: 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 Anilides Benzyl alcohols N-arylamides N-acyl amines Carbamate esters Ureas Secondary carboxylic acid amides Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Primary alcohols Aromatic alcohols Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-dipeptide - Valine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Anilide - Benzyl alcohol - N-arylamide - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Fatty amide - N-acyl-amine - Carbamic acid ester - Carboxamide group - Urea - Secondary carboxylic acid amide - Organic oxygen compound - Organic nitrogen compound - Aromatic alcohol - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Primary alcohol - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 479.600 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 13
• Exact Mass: 479.274 Da
• Monoisotopic Mass: 479.274 Da
• Topological Polar Surface Area: 172.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 686.000
• 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