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Glu-urea-Glu-NHS ester

CAT: 0931-T84761-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T84761-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1228927-36-3
Target
PSMA, Others
Related Pathways
Others, Immunology/Inflammation
Bioactivity
Compound 21, Glu-urea-Glu-NHS ester, an activated N-hydroxysuccinamide (NHS) ester derivative of Glu-urea-Glu, serves as a pharmacophore for conjugation to prostate specific membrane antigen (PSMA) inhibitors [1].
Smiles
O(C(CC[C@H](NC(N[C@@H](CCC(OC(C)(C)C)=O)C(OC(C)(C)C)=O)=O)C(OC(C)(C)C)=O)=O)N1C(=O)CCC1=O
Molecular Formula
C27H43N3O11
Molecular Weight
585.64
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Glu-urea-Glu-NHS ester
CAS Number1228927-36-3
PubChem CID59404242
IUPAC Nameditert-butyl (2S)-2-[[(2S)-5-(2,5-dioxopyrrolidin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]pentanedioate
Molecular FormulaC27H43N3O11
Molecular Weight585.6
XLogP1.7
Topological Polar Surface Area184
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count18
Heavy Atom Count41
Formal Charge0
Complexity1000
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
InChI
InChI=1S/C27H43N3O11/c1-25(2,3)38-20(33)14-10-16(22(35)39-26(4,5)6)28-24(37)29-17(23(36)40-27(7,8)9)11-15-21(34)41-30-18(31)12-13-19(30)32/h16-17H,10-15H2,1-9H3,(H2,28,29,37)/t16-,17-/m0/s1
InChIKey
RLHXPXLWGMDVAY-IRXDYDNUSA-N
Chemical Structure
2D Structure
2D structure of Glu-urea-Glu-NHS ester
CAS: 1228927-36-3
CID: 59404242
Formula: C27H43N3O11
MW: 585.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight585.6
XLogP31.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count18
Exact Mass585.28975920
Monoisotopic Mass585.28975920
Topological Polar Surface Area184 Ų
Heavy Atom Count41
Formal Charge0
Complexity1000
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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Alternative Products

CatalogName
GTR19232564-01Glu-urea-Glu-NHS ester
A-4540.0001Boc-Glu-phenyl ester
4026433.0001Fmoc-Glu-allyl ester
4051412.0001Fmoc-Glu-2-phenylisopropyl ester
MBS405251-01Boc-Glu-OFm (Alpha Ester)
B-3255.0025Fmoc-Glu(allyl ester)-OH
4028191.0005Fmoc-Glu (allyl ester) -OH
MBS405105-01Fmoc-Glu-OAll (Alpha Ester)
4025419.0005Fmoc-Glu (2-phenylisopropyl ester) -OH
FG107863-01H-Glu (OtBu) -allyl ester·HCl

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