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CAT: 0127-BUP04225-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP04225-03Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1104874-94-3
Synonyms
Methyl caprooyl tyrosinate
Purity
=98%
Smiles
CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC

Chemical Information

N-Hexanoyltyrosine methyl ester
CAS Number1104874-94-3
PubChem CID56652925
IUPAC Namemethyl (2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoate
Molecular FormulaC16H23NO4
Molecular Weight293.36
XLogP2.2
Topological Polar Surface Area75.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Heavy Atom Count21
Formal Charge0
Complexity324
SMILES
CCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)OC
InChI
InChI=1S/C16H23NO4/c1-3-4-5-6-15(19)17-14(16(20)21-2)11-12-7-9-13(18)10-8-12/h7-10,14,18H,3-6,11H2,1-2H3,(H,17,19)/t14-/m0/s1
InChIKey
GBTVWZMJUZJPBU-AWEZNQCLSA-N
Chemical Structure
2D Structure
2D structure of N-Hexanoyltyrosine methyl ester
CAS: 1104874-94-3
CID: 56652925
Formula: C16H23NO4
MW: 293.36
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight293.36
XLogP32.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Exact Mass293.16270821
Monoisotopic Mass293.16270821
Topological Polar Surface Area75.6 Ų
Heavy Atom Count21
Formal Charge0
Complexity324
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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