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NHS-cBu-Cit-PAB

CAT: 0804-HY-177502Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-177502Size:1 Each
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Description
NHS-cBu-Cit-PAB is an intermediate of ADC linker. NHS-cBu-Cit-PAB can be used for synthesis of antibody-drug conjugates (ADCs) [1].
CAS Number
1799660-11-9
UNSPSC
12352005
Target
ADC Linker; Drug Intermediate
Related Pathways
Antibody-drug Conjugate/ADC Related; Others
Field of Research
Others
Smiles
O=C(C1(C(N[C@H](C(NC2=CC=C(CO)C=C2)=O)CCCNC(N)=O)=O)CCC1)ON3C(CCC3=O)=O
Molecular Formula
C23H29N5O8
Molecular Weight
503.51
References & Citations
[1]Wei B, et al. Discovery of Peptidomimetic Antibody-Drug Conjugate Linkers with Enhanced Protease Specificity. J Med Chem. 2018 Feb 8;61 (3) :989-1000.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
ADC Related
Clinical Information
No Development Reported

Chemical Information

NHS-cBu-Cit-PAB
CAS Number1799660-11-9
PubChem CID118184291
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate
Molecular FormulaC23H29N5O8
Molecular Weight503.5
XLogP-0.9
Topological Polar Surface Area197
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Heavy Atom Count36
Formal Charge0
Complexity866
SMILES
C1CC(C1)(C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC2=CC=C(C=C2)CO)C(=O)ON3C(=O)CCC3=O
InChI
InChI=1S/C23H29N5O8/c24-22(35)25-12-1-3-16(19(32)26-15-6-4-14(13-29)5-7-15)27-20(33)23(10-2-11-23)21(34)36-28-17(30)8-9-18(28)31/h4-7,16,29H,1-3,8-13H2,(H,26,32)(H,27,33)(H3,24,25,35)/t16-/m0/s1
InChIKey
GHSHPESSTSCHGU-INIZCTEOSA-N
Chemical Structure
2D Structure
2D structure of NHS-cBu-Cit-PAB
CAS: 1799660-11-9
CID: 118184291
Formula: C23H29N5O8
MW: 503.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight503.5
XLogP3-0.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Exact Mass503.20161290
Monoisotopic Mass503.20161290
Topological Polar Surface Area197 Ų
Heavy Atom Count36
Formal Charge0
Complexity866
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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