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Boc-his (trt) -aib-oh

CAT: 0013-GTR19267825-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19267825-01Size:10 mg
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Description
Boc-his (trt) -aib-oh is a chemical intermediate utilized in the synthesis of various active compounds.
CAS Number
2061897-68-3
Smiles
C (N1C=C (C[C@@H] (C (NC (C (O) =O) (C) C) =O) NC (OC (C) (C) C) =O) N=C1) (C2=CC=CC=C2) (C3=CC=CC=C3) C4=CC=CC=C4
Molecular Formula
C34H38N4O5
Molecular Weight
582.69
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Boc-His(Trt)-Aib-OH
CAS Number2061897-68-3
PubChem CID124179955
IUPAC Name2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoic acid
Molecular FormulaC34H38N4O5
Molecular Weight582.7
XLogP5.4
Topological Polar Surface Area123
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Heavy Atom Count43
Formal Charge0
Complexity899
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CN(C=N1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)NC(C)(C)C(=O)O
InChI
InChI=1S/C34H38N4O5/c1-32(2,3)43-31(42)36-28(29(39)37-33(4,5)30(40)41)21-27-22-38(23-35-27)34(24-15-9-6-10-16-24,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-20,22-23,28H,21H2,1-5H3,(H,36,42)(H,37,39)(H,40,41)/t28-/m0/s1
InChIKey
POZCMPSLNOUKQN-NDEPHWFRSA-N
Chemical Structure
2D Structure
2D structure of Boc-His(Trt)-Aib-OH
CAS: 2061897-68-3
CID: 124179955
Formula: C34H38N4O5
MW: 582.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight582.7
XLogP35.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Exact Mass582.28422033
Monoisotopic Mass582.28422033
Topological Polar Surface Area123 Ų
Heavy Atom Count43
Formal Charge0
Complexity899
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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