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Boc-His (1-Mts) -OH·DCHA

CAT: 0926-FB111227-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-FB111227-01Size:100 mg
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CAS Number
105931-56-4
MDL Number
MFCD00058563
Smiles
CC1=CC (=C (C (=C1) C) S (=O) (=O) N2C=C (N=C2) C[C@@H] (C (=O) O) NC (=O) OC (C) (C) C) C.C1CCC (CC1) NC2CCCCC2
Molecular Formula
C20H27N3O6S·C12H23N
Molecular Weight
618.83 g/mol
Controlled
No

Chemical Information

Boc-His(Mts)-OH (dicyclohexylammonium) salt
CAS Number105931-56-4
PubChem CID16211326
IUPAC NameN-cyclohexylcyclohexanamine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2,4,6-trimethylphenyl)sulfonylimidazol-4-yl]propanoic acid
Molecular FormulaC32H50N4O6S
Molecular Weight618.8
Topological Polar Surface Area148
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Heavy Atom Count43
Formal Charge0
Complexity834
SMILES
CC1=CC(=C(C(=C1)C)S(=O)(=O)N2C=C(N=C2)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)C.C1CCC(CC1)NC2CCCCC2
InChI
InChI=1S/C20H27N3O6S.C12H23N/c1-12-7-13(2)17(14(3)8-12)30(27,28)23-10-15(21-11-23)9-16(18(24)25)22-19(26)29-20(4,5)6;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h7-8,10-11,16H,9H2,1-6H3,(H,22,26)(H,24,25);11-13H,1-10H2/t16-;/m0./s1
InChIKey
NAJUUIIJQTXJAD-NTISSMGPSA-N
Chemical Structure
2D Structure
2D structure of Boc-His(Mts)-OH (dicyclohexylammonium) salt
CAS: 105931-56-4
CID: 16211326
Formula: C32H50N4O6S
MW: 618.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight618.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Exact Mass618.34510650
Monoisotopic Mass618.34510650
Topological Polar Surface Area148 Ų
Heavy Atom Count43
Formal Charge0
Complexity834
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
A-2510.0025Boc-His(1-Mts)-OH · DCHA
A-2515.0001Boc-Trp(Mts)-OH · DCHA
5-05566Boc-Arg(Mts)-OH
sc-319866Boc-His (Mts) -OH (dicyclohexylammonium) salt
A-2110.0025Boc-Arg(Mts)-OH · CHA
5-05584Boc-D-Arg(Mts)-OH
5-05568Boc-Arg(Mts)-OH·CHA
4010095.0025Boc-Arg (Mts) -OH · CHA
sc-234128Boc-Arg (Mts) -OH cyclohexylammonium salt
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