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(S, R, S) -AHPC-PEG2-acid

CAT: 0013-GTR19224992Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19224992Size:25 mg
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Description
(S, R, S) -AHPC-PEG2-acid is a bifunctional linker used to construct PROTAC molecules for targeted protein degradation. It connects a target-binding ligand to an E3 ligase recruiter, enabling the study of protein function in both cellular and in vivo models through the ubiquitin-proteasome system.
CAS Number
2172820-09-4
Field of Research
Metabolism Research, Pharmacology & Drug Discovery
Smiles
C ([C@@H] (NC (CCOCCOCCC (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
C30H42N4O8S
Molecular Weight
618.74
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(S,R,S)-AHPC-PEG2-acid
CAS Number2172820-09-4
PubChem CID134184037
IUPAC Name3-[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]propanoic acid
Molecular FormulaC30H42N4O8S
Molecular Weight618.7
XLogP1.4
Topological Polar Surface Area196
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count16
Heavy Atom Count43
Formal Charge0
Complexity940
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)CCOCCOCCC(=O)O)O
InChI
InChI=1S/C30H42N4O8S/c1-19-26(43-18-32-19)21-7-5-20(6-8-21)16-31-28(39)23-15-22(35)17-34(23)29(40)27(30(2,3)4)33-24(36)9-11-41-13-14-42-12-10-25(37)38/h5-8,18,22-23,27,35H,9-17H2,1-4H3,(H,31,39)(H,33,36)(H,37,38)/t22-,23+,27-/m1/s1
InChIKey
SIVZLYPNCHCMRW-QSEAXJEQSA-N
Chemical Structure
2D Structure
2D structure of (S,R,S)-AHPC-PEG2-acid
CAS: 2172820-09-4
CID: 134184037
Formula: C30H42N4O8S
MW: 618.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight618.7
XLogP31.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count16
Exact Mass618.27233548
Monoisotopic Mass618.27233548
Topological Polar Surface Area196 Ų
Heavy Atom Count43
Formal Charge0
Complexity940
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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