methyl 3-[2-(2-cyclobutylethylamino)-1,3-thiazol-4-yl]propanoate

C13H20N2O2S — CID 107040630

IUPACmethyl 3-[2-(2-cyclobutylethylamino)-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(NCCC2CCC2)n1
InChIInChI=1S/C13H20N2O2S/c1-17-12(16)6-5-11-9-18-13(15-11)14-8-7-10-3-2-4-10/h9-10H,2-8H2,1H3,(H,14,15)
InChIKeyXGZUSXUOHSAUPH-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.85
Rot. Bonds7

About methyl 3-[2-(2-cyclobutylethylamino)-1,3-thiazol-4-yl]propanoate

methyl 3-[2-(2-cyclobutylethylamino)-1,3-thiazol-4-yl]propanoate (PubChem CID 107040630) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is methyl 3-[2-(2-cyclobutylethylamino)-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(2-cyclobutylethylamino)-1,3-thiazol-4-yl]propanoate
PubChem CID107040630
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Namemethyl 3-[2-(2-cyclobutylethylamino)-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(NCCC2CCC2)n1
InChIInChI=1S/C13H20N2O2S/c1-17-12(16)6-5-11-9-18-13(15-11)14-8-7-10-3-2-4-10/h9-10H,2-8H2,1H3,(H,14,15)
InChIKeyXGZUSXUOHSAUPH-UHFFFAOYSA-N
XLogP2.85
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[2-(cyclopropylamino)-1,3-thiazol-4-yl]propanoate
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methyl 3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoate
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methyl 3-[2-[(5-amino-5-oxopentyl)amino]-1,3-thiazol-4-yl]propanoate
CID 114162847
methyl 3-[2-(2-methylbutan-2-ylamino)-1,3-thiazol-4-yl]propanoate
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methyl 3-[2-(oxan-2-ylmethylamino)-1,3-thiazol-4-yl]propanoate
CID 107040089
methyl 3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoate
CID 106331960
methyl 3-[2-[(2-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoate
CID 107039923
methyl 3-[2-(3-methylpentan-3-ylamino)-1,3-thiazol-4-yl]propanoate
CID 106331944
methyl 3-[2-(1,4-dithian-2-ylmethylamino)-1,3-thiazol-4-yl]propanoate
CID 107040642
methyl 3-[2-(2,3-dimethylbutylamino)-1,3-thiazol-4-yl]propanoate
CID 107040453
methyl 3-[2-(2-ethylbutylamino)-1,3-thiazol-4-yl]propanoate
CID 107040655
methyl 3-[2-[[2-oxo-2-(propylamino)ethyl]amino]-1,3-thiazol-4-yl]propanoate
CID 107040045

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-cyclobutylethylamino)-1,3-thiazol-4-yl]propanoate?
The IUPAC name of methyl 3-[2-(2-cyclobutylethylamino)-1,3-thiazol-4-yl]propanoate (CID 107040630) is methyl 3-[2-(2-cyclobutylethylamino)-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[2-(2-cyclobutylethylamino)-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[2-(2-cyclobutylethylamino)-1,3-thiazol-4-yl]propanoate is COC(=O)CCc1csc(NCCC2CCC2)n1.
What is the InChIKey of methyl 3-[2-(2-cyclobutylethylamino)-1,3-thiazol-4-yl]propanoate?
The InChIKey is XGZUSXUOHSAUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-17-12(16)6-5-11-9-18-13(15-11)14-8-7-10-3-2-4-10/h9-10H,2-8H2,1H3,(H,14,15).
What are the key properties of methyl 3-[2-(2-cyclobutylethylamino)-1,3-thiazol-4-yl]propanoate?
methyl 3-[2-(2-cyclobutylethylamino)-1,3-thiazol-4-yl]propanoate has a molecular weight of 268.38 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-cyclobutylethylamino)-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 107040630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).