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Boc-Val-Cit-PAB-PNP

CAT: 1410-M22613-01Size: 1 EachDry Ice: NoHazardous: No
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Description
Boc-Val-Cit-PAB-PNP is a cleavable ADC linker used in the synthesis of antibody-drug conjugates (ADCs) . ADCs are comprised of an antibody to which is attached an ADC cytotoxin through an ADC linker.
CAS Number
870487-10-8
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
644.67
Molecular Formula
C30H40N6O10
Notes
Research use only, not for human use.
Receptor
Cleavable

Chemical Information

Boc-Val-Cit-PAB-PNP
CAS Number870487-10-8
PubChem CID75412383
IUPAC Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
Molecular FormulaC30H40N6O10
Molecular Weight644.7
XLogP3.5
Topological Polar Surface Area233
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count17
Heavy Atom Count46
Formal Charge0
Complexity1040
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)COC(=O)OC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)OC(C)(C)C
InChI
InChI=1S/C30H40N6O10/c1-18(2)24(35-28(40)46-30(3,4)5)26(38)34-23(7-6-16-32-27(31)39)25(37)33-20-10-8-19(9-11-20)17-44-29(41)45-22-14-12-21(13-15-22)36(42)43/h8-15,18,23-24H,6-7,16-17H2,1-5H3,(H,33,37)(H,34,38)(H,35,40)(H3,31,32,39)/t23-,24-/m0/s1
InChIKey
SKWLDDHVHXQPOG-ZEQRLZLVSA-N
Chemical Structure
2D Structure
2D structure of Boc-Val-Cit-PAB-PNP
CAS: 870487-10-8
CID: 75412383
Formula: C30H40N6O10
MW: 644.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight644.7
XLogP33.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count17
Exact Mass644.28059149
Monoisotopic Mass644.28059149
Topological Polar Surface Area233 Ų
Heavy Atom Count46
Formal Charge0
Complexity1040
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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