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

CAS: 1884577-99-4 Cat. No.: B646158 분자식: C₂₀H₃₁N₃O₅ 분자량: 393.5 PubChem CID: 100029289

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

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

Form:Solid

Specifications

생화학 및 생리적 메커니즘

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

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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이름과 식별자

• 정식 스마일: 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
• 이성체 SMILES: 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
• 분자량: 393.5

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 분자량: 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