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

C12H20N2O2S — CID 107039847

IUPACmethyl 3-[2-(2-methylbutan-2-ylamino)-1,3-thiazol-4-yl]propanoate
SMILESCCC(C)(C)Nc1nc(CCC(=O)OC)cs1
InChIInChI=1S/C12H20N2O2S/c1-5-12(2,3)14-11-13-9(8-17-11)6-7-10(15)16-4/h8H,5-7H2,1-4H3,(H,13,14)
InChIKeyJBOSHAIRMHVMFW-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.85
Rot. Bonds6

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

methyl 3-[2-(2-methylbutan-2-ylamino)-1,3-thiazol-4-yl]propanoate (PubChem CID 107039847) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is methyl 3-[2-(2-methylbutan-2-ylamino)-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(2-methylbutan-2-ylamino)-1,3-thiazol-4-yl]propanoate
PubChem CID107039847
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Namemethyl 3-[2-(2-methylbutan-2-ylamino)-1,3-thiazol-4-yl]propanoate
SMILESCCC(C)(C)Nc1nc(CCC(=O)OC)cs1
InChIInChI=1S/C12H20N2O2S/c1-5-12(2,3)14-11-13-9(8-17-11)6-7-10(15)16-4/h8H,5-7H2,1-4H3,(H,13,14)
InChIKeyJBOSHAIRMHVMFW-UHFFFAOYSA-N
XLogP2.85
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[2-(3-methylpentan-3-ylamino)-1,3-thiazol-4-yl]propanoate
CID 106331944
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
methyl 3-[2-[(5-amino-5-oxopentyl)amino]-1,3-thiazol-4-yl]propanoate
CID 114162847
methyl 3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoate
CID 107040580
methyl 3-[2-(2-cyclobutylethylamino)-1,3-thiazol-4-yl]propanoate
CID 107040630
3-[2-(2-methylpentan-2-ylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103488595
methyl 3-[2-(2,3-dimethylbutylamino)-1,3-thiazol-4-yl]propanoate
CID 107040453
ethyl 3-[2-[(2-methoxy-2-oxoethyl)amino]-1,3-thiazol-4-yl]propanoate
CID 103485969
methyl 3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoate
CID 106331960
methyl 3-[2-(cyclopropylamino)-1,3-thiazol-4-yl]propanoate
CID 107039853
methyl 3-[2-(benzylamino)-1,3-thiazol-4-yl]propanoate
CID 107039874

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-methylbutan-2-ylamino)-1,3-thiazol-4-yl]propanoate?
The IUPAC name of methyl 3-[2-(2-methylbutan-2-ylamino)-1,3-thiazol-4-yl]propanoate (CID 107039847) is methyl 3-[2-(2-methylbutan-2-ylamino)-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[2-(2-methylbutan-2-ylamino)-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[2-(2-methylbutan-2-ylamino)-1,3-thiazol-4-yl]propanoate is CCC(C)(C)Nc1nc(CCC(=O)OC)cs1.
What is the InChIKey of methyl 3-[2-(2-methylbutan-2-ylamino)-1,3-thiazol-4-yl]propanoate?
The InChIKey is JBOSHAIRMHVMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-5-12(2,3)14-11-13-9(8-17-11)6-7-10(15)16-4/h8H,5-7H2,1-4H3,(H,13,14).
What are the key properties of methyl 3-[2-(2-methylbutan-2-ylamino)-1,3-thiazol-4-yl]propanoate?
methyl 3-[2-(2-methylbutan-2-ylamino)-1,3-thiazol-4-yl]propanoate has a molecular weight of 256.37 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-methylbutan-2-ylamino)-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 107039847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).