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Betiatide-NHS ester

CAT: 0804-HY-174891Size: 1 EachDry Ice: NoHazardous: No
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Description
Betiatide-NHS ester is a PEG derivative composed of NHS ester, which can be conjugated to amino acids or other molecules containing amino groups.
CAS Number
121557-58-2
UNSPSC
12352200
Target
Biochemical Assay Reagents
Related Pathways
Others
Field of Research
Others
Smiles
O=C(NCC(NCC(ON1C(CCC1=O)=O)=O)=O)CNC(CSC(C2=CC=CC=C2)=O)=O
Molecular Formula
C19H20N4O8S
Molecular Weight
464.45
Shipping Conditions
Room temperature
Scientific Category
Biochemical Assay Reagents
Clinical Information
No Development Reported

Chemical Information

Betiatide-NHS ester
CAS Number121557-58-2
PubChem CID15037794
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-[(2-benzoylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate
Molecular FormulaC19H20N4O8S
Molecular Weight464.5
XLogP-0.6
Topological Polar Surface Area193
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count12
Heavy Atom Count32
Formal Charge0
Complexity765
SMILES
C1CC(=O)N(C1=O)OC(=O)CNC(=O)CNC(=O)CNC(=O)CSC(=O)C2=CC=CC=C2
InChI
InChI=1S/C19H20N4O8S/c24-13(9-21-15(26)11-32-19(30)12-4-2-1-3-5-12)20-8-14(25)22-10-18(29)31-23-16(27)6-7-17(23)28/h1-5H,6-11H2,(H,20,24)(H,21,26)(H,22,25)
InChIKey
LTVAUNNPLJKTRK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Betiatide-NHS ester
CAS: 121557-58-2
CID: 15037794
Formula: C19H20N4O8S
MW: 464.5
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight464.5
XLogP3-0.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count12
Exact Mass464.10018478
Monoisotopic Mass464.10018478
Topological Polar Surface Area193 Ų
Heavy Atom Count32
Formal Charge0
Complexity765
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes