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L-Threonine derivative-1

CAT: 0804-HY-100177-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-100177-01Size:1 mg
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Description
L-Threonine derivative-1 is a acetylsalicylic-L-threonine ester extracted from patent US 20060287244 A1.
CAS Number
852055-88-0
UNSPSC
12352005
Target
Amino Acid Derivatives
Type
Reference compound
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/L-Threonine_derivative-1.html
Solubility
10 mM in DMSO
Smiles
O=C(O[C@H](C)[C@H](N)C(O)=O)C1=CC=CC=C1OC(C)=O
Molecular Formula
C13H15NO6
Molecular Weight
281.26
References & Citations
[1]V. Chandran. L-Threonine derivatives of high therapeutic index. US 20060287244 A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

L-Threonine derivative-1
CAS Number852055-88-0
PubChem CID57343743
IUPAC Name(2S,3R)-3-(2-acetyloxybenzoyl)oxy-2-aminobutanoic acid
Molecular FormulaC13H15NO6
Molecular Weight281.26
XLogP-1.7
Topological Polar Surface Area116
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count20
Formal Charge0
Complexity383
SMILES
C[C@H]([C@@H](C(=O)O)N)OC(=O)C1=CC=CC=C1OC(=O)C
InChI
InChI=1S/C13H15NO6/c1-7(11(14)12(16)17)19-13(18)9-5-3-4-6-10(9)20-8(2)15/h3-7,11H,14H2,1-2H3,(H,16,17)/t7-,11+/m1/s1
InChIKey
KUUVQWCRENBXIV-HQJQHLMTSA-N
Chemical Structure
2D Structure
2D structure of L-Threonine derivative-1
CAS: 852055-88-0
CID: 57343743
Formula: C13H15NO6
MW: 281.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight281.26
XLogP3-1.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass281.08993720
Monoisotopic Mass281.08993720
Topological Polar Surface Area116 Ų
Heavy Atom Count20
Formal Charge0
Complexity383
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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