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Boc-PEG2-Val-Cit-PAB-OH

CAT: 0804-HY-W800624Size: 1 EachDry Ice: NoHazardous: No
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Description
Boc-PEG2-Val-Cit-PAB-OH is an enzyme-cleavable ADC linker featuring a Boc-protected amine, a hydrophilic PEG spacer, and a Val-Cit-PAB dipeptide. The benzylic alcohol on the PAB can be used to attach with reactive groups such as PNP for conjugation with drug payloads. The Boc protecting group may be removed with acid to reveal a primary amine which may be used in coupling reactions to form amides. The Val-Cit-PAB is cleaved by cellular proteases for efficient release of payloads to the cell.
CAS Number
2055024-55-8
UNSPSC
12352203
Hazard Statement
H302-H315-H319
Target
ADC Linker
Related Pathways
Antibody-drug Conjugate/ADC Related
Field of Research
Cancer
Smiles
OCC(C=C1)=CC=C1NC([C@H](CCCNC(N)=O)NC([C@H](C(C)C)NC(CCOCCOCCNC(OC(C)(C)C)=O)=O)=O)=O
Molecular Formula
C30H50N6O9
Molecular Weight
638.75
Precautions
P264-P270-P280-P302+P352-P305+P351+P338-P330-P362+P364-P501
Shipping Conditions
Room temperature
Scientific Category
ADC Related
Clinical Information
No Development Reported

Chemical Information

Boc-PEG2-Val-Cit-PAB-OH
CAS Number2055024-55-8
PubChem CID119058230
IUPAC Nametert-butyl N-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]carbamate
Molecular FormulaC30H50N6O9
Molecular Weight638.8
XLogP0.1
Topological Polar Surface Area219
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count9
Rotatable Bond Count22
Heavy Atom Count45
Formal Charge0
Complexity920
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CO)NC(=O)CCOCCOCCNC(=O)OC(C)(C)C
InChI
InChI=1S/C30H50N6O9/c1-20(2)25(36-24(38)12-15-43-17-18-44-16-14-33-29(42)45-30(3,4)5)27(40)35-23(7-6-13-32-28(31)41)26(39)34-22-10-8-21(19-37)9-11-22/h8-11,20,23,25,37H,6-7,12-19H2,1-5H3,(H,33,42)(H,34,39)(H,35,40)(H,36,38)(H3,31,32,41)/t23-,25-/m0/s1
InChIKey
VSXQOPMPCSRFBZ-ZCYQVOJMSA-N
Chemical Structure
2D Structure
2D structure of Boc-PEG2-Val-Cit-PAB-OH
CAS: 2055024-55-8
CID: 119058230
Formula: C30H50N6O9
MW: 638.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight638.8
XLogP30.1
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count9
Rotatable Bond Count22
Exact Mass638.36392719
Monoisotopic Mass638.36392719
Topological Polar Surface Area219 Ų
Heavy Atom Count45
Formal Charge0
Complexity920
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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