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

C13H22N2O2S — CID 107040453

IUPACmethyl 3-[2-(2,3-dimethylbutylamino)-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(NCC(C)C(C)C)n1
InChIInChI=1S/C13H22N2O2S/c1-9(2)10(3)7-14-13-15-11(8-18-13)5-6-12(16)17-4/h8-10H,5-7H2,1-4H3,(H,14,15)
InChIKeyUOBHTSNVGYSVJI-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.95
Rot. Bonds7

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

methyl 3-[2-(2,3-dimethylbutylamino)-1,3-thiazol-4-yl]propanoate (PubChem CID 107040453) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is methyl 3-[2-(2,3-dimethylbutylamino)-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(2,3-dimethylbutylamino)-1,3-thiazol-4-yl]propanoate
PubChem CID107040453
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Namemethyl 3-[2-(2,3-dimethylbutylamino)-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(NCC(C)C(C)C)n1
InChIInChI=1S/C13H22N2O2S/c1-9(2)10(3)7-14-13-15-11(8-18-13)5-6-12(16)17-4/h8-10H,5-7H2,1-4H3,(H,14,15)
InChIKeyUOBHTSNVGYSVJI-UHFFFAOYSA-N
XLogP2.95
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[2-(2-ethylbutylamino)-1,3-thiazol-4-yl]propanoate
CID 107040655
methyl 3-[2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoate
CID 107040035
methyl 3-[2-(1-methoxypropan-2-ylamino)-1,3-thiazol-4-yl]propanoate
CID 107039879
methyl 3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoate
CID 107040580
methyl 3-[2-[(5-amino-5-oxopentyl)amino]-1,3-thiazol-4-yl]propanoate
CID 114162847
methyl 3-[2-(benzylamino)-1,3-thiazol-4-yl]propanoate
CID 107039874
methyl 3-[2-(3-methylpentan-3-ylamino)-1,3-thiazol-4-yl]propanoate
CID 106331944
methyl 3-[2-(2-methylbutan-2-ylamino)-1,3-thiazol-4-yl]propanoate
CID 107039847
methyl 3-[2-(3,5-dimethylanilino)-1,3-thiazol-4-yl]propanoate
CID 107039928
ethyl 3-[2-[(2-methoxy-2-oxoethyl)amino]-1,3-thiazol-4-yl]propanoate
CID 103485969
methyl 3-[2-[[2-oxo-2-(propylamino)ethyl]amino]-1,3-thiazol-4-yl]propanoate
CID 107040045
methyl 3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoate
CID 106331960

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2,3-dimethylbutylamino)-1,3-thiazol-4-yl]propanoate?
The IUPAC name of methyl 3-[2-(2,3-dimethylbutylamino)-1,3-thiazol-4-yl]propanoate (CID 107040453) is methyl 3-[2-(2,3-dimethylbutylamino)-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[2-(2,3-dimethylbutylamino)-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[2-(2,3-dimethylbutylamino)-1,3-thiazol-4-yl]propanoate is COC(=O)CCc1csc(NCC(C)C(C)C)n1.
What is the InChIKey of methyl 3-[2-(2,3-dimethylbutylamino)-1,3-thiazol-4-yl]propanoate?
The InChIKey is UOBHTSNVGYSVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-9(2)10(3)7-14-13-15-11(8-18-13)5-6-12(16)17-4/h8-10H,5-7H2,1-4H3,(H,14,15).
What are the key properties of methyl 3-[2-(2,3-dimethylbutylamino)-1,3-thiazol-4-yl]propanoate?
methyl 3-[2-(2,3-dimethylbutylamino)-1,3-thiazol-4-yl]propanoate has a molecular weight of 270.40 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2,3-dimethylbutylamino)-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 107040453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).