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Boc-Val-Ala-PAB-PNP

CAT: 0013-GTR19225773Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19225773Size:5 mg
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Description
Boc-Val-Ala-PAB-PNP is a cleavable linker used in the synthesis of antibody-drug conjugates (ADCs) for targeted cancer therapy. It enables controlled drug release in both in vitro and in vivo research settings, facilitating the study of ADC efficacy and payload delivery mechanisms.
CAS Number
1884578-00-0
Field of Research
Pharmacology & Drug Discovery
Smiles
O (C (OCC1=CC=C (NC ([C@@H] (NC ([C@@H] (NC (OC (C) (C) C) =O) C (C) C) =O) C) =O) C=C1) =O) C2=CC=C (N (=O) =O) C=C2
Molecular Formula
C27H34N4O9
Molecular Weight
558.58
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Boc-Val-Ala-PAB-PNP
CAS Number1884578-00-0
PubChem CID100029284
IUPAC Name[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
Molecular FormulaC27H34N4O9
Molecular Weight558.6
XLogP4.4
Topological Polar Surface Area178
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count13
Heavy Atom Count40
Formal Charge0
Complexity883
SMILES
C[C@@H](C(=O)NC1=CC=C(C=C1)COC(=O)OC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C27H34N4O9/c1-16(2)22(30-25(34)40-27(4,5)6)24(33)28-17(3)23(32)29-19-9-7-18(8-10-19)15-38-26(35)39-21-13-11-20(12-14-21)31(36)37/h7-14,16-17,22H,15H2,1-6H3,(H,28,33)(H,29,32)(H,30,34)/t17-,22-/m0/s1
InChIKey
PGJUTVVCCBCEIY-JTSKRJEESA-N
Chemical Structure
2D Structure
2D structure of Boc-Val-Ala-PAB-PNP
CAS: 1884578-00-0
CID: 100029284
Formula: C27H34N4O9
MW: 558.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight558.6
XLogP34.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count13
Exact Mass558.23257867
Monoisotopic Mass558.23257867
Topological Polar Surface Area178 Ų
Heavy Atom Count40
Formal Charge0
Complexity883
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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