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Boc-PEG2-Val-Cit-PAB-OH

CAT: 0931-TYD-01991-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TYD-01991-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2055024-55-8
Target
ADC Linker
Related Pathways
Antibody-drug Conjugate/ADC Related
Bioactivity
Boc-PEG2-Val-Cit-PAB-OH is an enzymatically cleavable ADC linker featuring a Boc-protected amine, a hydrophilic PEG spacer, and a Val-Cit-PAB dipeptide. The benzyl alcohol on PAB can be utilized for attachment to reactive groups (such as PNP) to connect with a drug payload. The Boc protecting group can be removed with acid, revealing a primary amine that serves for coupling reactions to form an amide. The Val-Cit-PAB segment is cleaved by cellular proteases, facilitating the effective release of the payload inside the cell.
Smiles
[C@H](C(NC1=CC=C(CO)C=C1)=O)(NC([C@@H](NC(CCOCCOCCNC(OC(C)(C)C)=O)=O)[C@H](C)C)=O)CCCNC(N)=O
Molecular Formula
C30H50N6O9
Molecular Weight
638.753
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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