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Chemical structure of Glu-urea-Glu-NHS ester

GC73135

Glu-urea-Glu-NHS ester

Also known as ditert-butyl (2S)-2-[[(2S)-5-(2,5-dioxopyrrolidin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]pentanedioate

Glu-urea-Glu-NHS ester is an activated N-droxysuccinamide (NHS) ester of Glu-urea-Glu which can be used as a pharmacophore for linking with prostate specific membrane antigen (PSMA) inhibitors

ChemicalCAS1228927-36-3MW585.64FormulaC27H43N3O11
CAS number
1228927-36-3
Molecular weight
585.64
Formula
C27H43N3O11
Solubility
DMSO ： 100 mg/mL (170·75 mM; Need ultrasonic)
InChIKey
RLHXPXLWGMDVAY-IRXDYDNUSA-N
Catalogue number
GC73135
Brand
GLPBIO
Computed properties PubChem CID 59404242 · XLogP 1.7 · TPSA 184 Ų · H-bond donors 2
XLogP
1.7
TPSA
184 Ų
H-bond donors
2
H-bond acceptors
11
Rotatable bonds
18
Heavy atoms
41

SMILES CC(C)(C)OC(=O)CC[C@@H](C(=O)OC(C)(C)C)NC(=O)N[C@@H](CCC(=O)ON1C(=O)CCC1=O)C(=O)OC(C)(C)C

Computed descriptors from PubChem (CID 59404242), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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