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Biotin-PEG2-NH-Boc

CAT: 0127-OR1039052-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1039052-01Size:100 mg
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CAS Number
175885-18-4
MDL Number
MFCD30527392
Purity
95%
Smiles
O=C(OC(C)(C)C)NCCOCCOCCNC(CCCC[C@@H]1SC[C@]([C@]1([H])N2)([H])NC2=O)=O

Chemical Information

Biotin-PEG2-NH-Boc
CAS Number175885-18-4
PubChem CID10600603
IUPAC Nametert-butyl N-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]carbamate
Molecular FormulaC21H38N4O6S
Molecular Weight474.6
XLogP0.5
Topological Polar Surface Area152
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count16
Heavy Atom Count32
Formal Charge0
Complexity616
SMILES
CC(C)(C)OC(=O)NCCOCCOCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2
InChI
InChI=1S/C21H38N4O6S/c1-21(2,3)31-20(28)23-9-11-30-13-12-29-10-8-22-17(26)7-5-4-6-16-18-15(14-32-16)24-19(27)25-18/h15-16,18H,4-14H2,1-3H3,(H,22,26)(H,23,28)(H2,24,25,27)/t15-,16-,18-/m0/s1
InChIKey
GCMGCUOONLVCAK-BQFCYCMXSA-N
Chemical Structure
2D Structure
2D structure of Biotin-PEG2-NH-Boc
CAS: 175885-18-4
CID: 10600603
Formula: C21H38N4O6S
MW: 474.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight474.6
XLogP30.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count16
Exact Mass474.25120612
Monoisotopic Mass474.25120612
Topological Polar Surface Area152 Ų
Heavy Atom Count32
Formal Charge0
Complexity616
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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