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Biotin-PEG3- (CH2) 3-NH2 TFA

CAT: 0926-ZEC65886-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-ZEC65886-01Size:100 mg
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CAS Number
1374658-86-2
MDL Number
MFCD13184983
Smiles
C1C2C (C (S1) CCCCC (=O) NCCCOCCOCCOCCCN) NC (=O) N2
Molecular Formula
C20H38N4O5S
Molecular Weight
446.6 g/mol
Controlled
No

Chemical Information

Biotin-PEG3-C3-NH2
CAS Number1374658-86-2
PubChem CID60146210
IUPAC Name5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pentanamide
Molecular FormulaC20H38N4O5S
Molecular Weight446.6
XLogP-0.6
Topological Polar Surface Area149
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count18
Heavy Atom Count30
Formal Charge0
Complexity500
SMILES
C1[C@@H]2[C@H]([C@H](S1)CCCCC(=O)NCCCOCCOCCOCCCN)NC(=O)N2
InChI
InChI=1S/C20H38N4O5S/c21-7-3-9-27-11-13-29-14-12-28-10-4-8-22-18(25)6-2-1-5-17-19-16(15-30-17)23-20(26)24-19/h16-17,19H,1-15,21H2,(H,22,25)(H2,23,24,26)/t16-,17-,19-/m1/s1
InChIKey
XNGTVIOREZIKAE-ZHALLVOQSA-N
Chemical Structure
2D Structure
2D structure of Biotin-PEG3-C3-NH2
CAS: 1374658-86-2
CID: 60146210
Formula: C20H38N4O5S
MW: 446.6
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight446.6
XLogP3-0.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count18
Exact Mass446.25629150
Monoisotopic Mass446.25629150
Topological Polar Surface Area149 Ų
Heavy Atom Count30
Formal Charge0
Complexity500
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