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BOC-Ile-N (OCH3) CH3

CAT: 0804-HY-Z0446-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-Z0446-01Size:25 mg
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Description
BOC-Ile-N (OCH3) CH3 is a drug impurity.
CAS Number
87694-51-7
UNSPSC
12352211
Hazard Statement
H302, H315, H319, H335
Target
Drug Intermediate
Related Pathways
Others
Applications
Neuroscience-Neuromodulation
Field of Research
Others
Purity
96.09
Smiles
O=C([C@@H](NC(OC(C)(C)C)=O)[C@H](CC)C)N(C)OC
Molecular Formula
C13H26N2O4
Molecular Weight
274.36
Precautions
H302, H315, H319, H335
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound2
Clinical Information
No Development Reported

Chemical Information

Boc-ile-N(och3)CH3
CAS Number87694-51-7
PubChem CID11254339
IUPAC Nametert-butyl N-[(2S,3S)-1-[methoxy(methyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
Molecular FormulaC13H26N2O4
Molecular Weight274.36
XLogP2.2
Topological Polar Surface Area67.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count19
Formal Charge0
Complexity312
SMILES
CC[C@H](C)[C@@H](C(=O)N(C)OC)NC(=O)OC(C)(C)C
InChI
InChI=1S/C13H26N2O4/c1-8-9(2)10(11(16)15(6)18-7)14-12(17)19-13(3,4)5/h9-10H,8H2,1-7H3,(H,14,17)/t9-,10-/m0/s1
InChIKey
QOGDJNZWRYUFQH-UWVGGRQHSA-N
Chemical Structure
2D Structure
2D structure of Boc-ile-N(och3)CH3
CAS: 87694-51-7
CID: 11254339
Formula: C13H26N2O4
MW: 274.36
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight274.36
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass274.18925731
Monoisotopic Mass274.18925731
Topological Polar Surface Area67.9 Ų
Heavy Atom Count19
Formal Charge0
Complexity312
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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