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

CAS: 870487-09-5 Cat. No.: B597026 分子式: C₂₃H₃₇N₅O₆ 分子量: 479.57 PubChem CID: 59841854

GRADE & PURITY ≥97%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

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

仕様と純度

≥97%

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥97%

名前と識別子

パブケム・シド

528763608

カノニカル・スマイル

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

異性体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

分子量

479.57

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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