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Boc-His (Z) -OH

CAT: 0127-OR1054643Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1054643Size:250 mg
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CAS Number
50305-43-6
MDL Number
MFCD00076942
Purity
97%
Smiles
O=C(O)[C@@H](NC(OC(C)(C)C)=O)CC1=CN(C(OCC2=CC=CC=C2)=O)C=N1

Chemical Information

Boc-His(Z)-OH
CAS Number50305-43-6
PubChem CID13712213
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylimidazol-4-yl)propanoic acid
Molecular FormulaC19H23N3O6
Molecular Weight389.4
XLogP2.4
Topological Polar Surface Area120
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count28
Formal Charge0
Complexity556
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CN(C=N1)C(=O)OCC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C19H23N3O6/c1-19(2,3)28-17(25)21-15(16(23)24)9-14-10-22(12-20-14)18(26)27-11-13-7-5-4-6-8-13/h4-8,10,12,15H,9,11H2,1-3H3,(H,21,25)(H,23,24)/t15-/m0/s1
InChIKey
NKTFPUKOHGSCSS-HNNXBMFYSA-N
Chemical Structure
2D Structure
2D structure of Boc-His(Z)-OH
CAS: 50305-43-6
CID: 13712213
Formula: C19H23N3O6
MW: 389.4
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight389.4
XLogP32.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass389.15868546
Monoisotopic Mass389.15868546
Topological Polar Surface Area120 Ų
Heavy Atom Count28
Formal Charge0
Complexity556
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