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Boc-D-His (Tos) -OH

CAT: 0127-OR1007625-01Size: 5 gDry Ice: NoHazardous: No
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CAT#:0127-OR1007625-01Size:5 g
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CAS Number
69541-68-0
Purity
98%
Smiles
CC1=CC=C(S(=O)(N2C=C(N=C2)C[C@@H](NC(OC(C)(C)C)=O)C(O)=O)=O)C=C1

Chemical Information

Boc-D-his(tos)-OH
CAS Number69541-68-0
PubChem CID40418673
IUPAC Name(2R)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Molecular FormulaC18H23N3O6S
Molecular Weight409.5
XLogP2.2
Topological Polar Surface Area136
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count28
Formal Charge0
Complexity662
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C=C(N=C2)C[C@H](C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C18H23N3O6S/c1-12-5-7-14(8-6-12)28(25,26)21-10-13(19-11-21)9-15(16(22)23)20-17(24)27-18(2,3)4/h5-8,10-11,15H,9H2,1-4H3,(H,20,24)(H,22,23)/t15-/m1/s1
InChIKey
DCLJSEPKYJSEHW-OAHLLOKOSA-N
Chemical Structure
2D Structure
2D structure of Boc-D-his(tos)-OH
CAS: 69541-68-0
CID: 40418673
Formula: C18H23N3O6S
MW: 409.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight409.5
XLogP32.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass409.13075664
Monoisotopic Mass409.13075664
Topological Polar Surface Area136 Ų
Heavy Atom Count28
Formal Charge0
Complexity662
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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5-05842Boc-D-His(Tos)-OH
sc-293741Boc-D-His (Tos) -OH
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5-05843Boc-D-His(Tos)-OH·DCHA
2109-01Boc-His (Tos)
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