methyl 2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]-3-methylbutanoate

C13H22N2O2S — CID 43383214

IUPACmethyl 2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]-3-methylbutanoate
SMILESCOC(=O)C(NC(C)c1nc(C)sc1C)C(C)C
InChIInChI=1S/C13H22N2O2S/c1-7(2)11(13(16)17-6)14-8(3)12-9(4)18-10(5)15-12/h7-8,11,14H,1-6H3
InChIKeyOYQWQWDKTNLCLN-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.61
Rot. Bonds5

About methyl 2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]-3-methylbutanoate

methyl 2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]-3-methylbutanoate (PubChem CID 43383214) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is methyl 2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]-3-methylbutanoate
PubChem CID43383214
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Namemethyl 2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]-3-methylbutanoate
SMILESCOC(=O)C(NC(C)c1nc(C)sc1C)C(C)C
InChIInChI=1S/C13H22N2O2S/c1-7(2)11(13(16)17-6)14-8(3)12-9(4)18-10(5)15-12/h7-8,11,14H,1-6H3
InChIKeyOYQWQWDKTNLCLN-UHFFFAOYSA-N
XLogP2.61
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]-3-methylbutanoate (CID 43383214) is methyl 2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]-3-methylbutanoate is COC(=O)C(NC(C)c1nc(C)sc1C)C(C)C.
What is the InChIKey of methyl 2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]-3-methylbutanoate?
The InChIKey is OYQWQWDKTNLCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-7(2)11(13(16)17-6)14-8(3)12-9(4)18-10(5)15-12/h7-8,11,14H,1-6H3.
What are the key properties of methyl 2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]-3-methylbutanoate?
methyl 2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]-3-methylbutanoate has a molecular weight of 270.40 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]-3-methylbutanoate is sourced from PubChem (CID 43383214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).