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(S, R, S) -AHPC-PEG3-propionic acid

CAT: 0931-T36265Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T36265Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2140807-42-5
Target
Others, E3 Ligase Ligand-Linker Conjugate
Related Pathways
Others, PROTAC
Bioactivity
Functionalized von-Hippel-Lindau (VHL) protein ligand for PROTAC research and development; incorporates an E3 ligase ligand plus a PEG linker ready for conjugation to a target protein ligand. Part of a range of functionalized tool molecules for PROTAC R&D. This product has been recently renamed. The previous name for this product was VH 032 - linker 4 PROTAC is a registered trademark of Arvinas Operations, Inc., and is used under license.
Smiles
C([C@@H](NC(CCOCCOCCOCCC(O)=O)=O)[C@@](C)(C)C)(=O)N1[C@H](C(NCC2=CC=C(C=C2)C3=C(C)N=CS3)=O)C[C@@H](O)C1
Molecular Formula
C32H46N4O9S
Molecular Weight
662.79
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(S,R,S)-AHPC-PEG3-propionic acid
CAS Number2140807-42-5
PubChem CID132020301
IUPAC Name3-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid
Molecular FormulaC32H46N4O9S
Molecular Weight662.8
XLogP1.3
Topological Polar Surface Area205
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count19
Heavy Atom Count46
Formal Charge0
Complexity989
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCOCCOCCOCCC(=O)O)O
InChI
InChI=1S/C32H46N4O9S/c1-21-28(46-20-34-21)23-7-5-22(6-8-23)18-33-30(41)25-17-24(37)19-36(25)31(42)29(32(2,3)4)35-26(38)9-11-43-13-15-45-16-14-44-12-10-27(39)40/h5-8,20,24-25,29,37H,9-19H2,1-4H3,(H,33,41)(H,35,38)(H,39,40)/t24-,25+,29-/m1/s1
InChIKey
YHEJFYORSLEJKX-BEYSDYMESA-N
Chemical Structure
2D Structure
2D structure of (S,R,S)-AHPC-PEG3-propionic acid
CAS: 2140807-42-5
CID: 132020301
Formula: C32H46N4O9S
MW: 662.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight662.8
XLogP31.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count19
Exact Mass662.29855023
Monoisotopic Mass662.29855023
Topological Polar Surface Area205 Ų
Heavy Atom Count46
Formal Charge0
Complexity989
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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