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NODAGA-tris (t-Bu ester)

CAT: 0013-GTR19248043-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19248043-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
NODAGA-tris (t-Bu ester) (NODAG) is a derivative of NODAGA. It can be utilized for labeling peptides, antibodies, and other molecules, followed by radiolabeling for use in PET imaging.
CAS Number
1190101-34-8
Field of Research
Signal Transduction
Smiles
O=C (CCC (N1CCN (CCN (CC1) CC (OC (C) (C) C) =O) CC (OC (C) (C) C) =O) C (OC (C) (C) C) =O) O
Molecular Formula
C27H49N3O8
Molecular Weight
543.6933
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4-{4,7-Bis[2-(tert-butoxy)-2-oxoethyl]-1,4,7-triazonan-1-yl}-5-(tert-butoxy)-5-oxopentanoic acid
CAS Number1190101-34-8
PubChem CID58038836
IUPAC Name4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
Molecular FormulaC27H49N3O8
Molecular Weight543.7
XLogP0.4
Topological Polar Surface Area126
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count15
Heavy Atom Count38
Formal Charge0
Complexity769
SMILES
CC(C)(C)OC(=O)CN1CCN(CCN(CC1)C(CCC(=O)O)C(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChI
InChI=1S/C27H49N3O8/c1-25(2,3)36-22(33)18-28-12-13-29(19-23(34)37-26(4,5)6)15-17-30(16-14-28)20(10-11-21(31)32)24(35)38-27(7,8)9/h20H,10-19H2,1-9H3,(H,31,32)
InChIKey
ADHGPCATMVZKLP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-{4,7-Bis[2-(tert-butoxy)-2-oxoethyl]-1,4,7-triazonan-1-yl}-5-(tert-butoxy)-5-oxopentanoic acid
CAS: 1190101-34-8
CID: 58038836
Formula: C27H49N3O8
MW: 543.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight543.7
XLogP30.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count15
Exact Mass543.35196553
Monoisotopic Mass543.35196553
Topological Polar Surface Area126 Ų
Heavy Atom Count38
Formal Charge0
Complexity769
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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