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

C13H22N2O2S — CID 106331944

IUPACmethyl 3-[2-(3-methylpentan-3-ylamino)-1,3-thiazol-4-yl]propanoate
SMILESCCC(C)(CC)Nc1nc(CCC(=O)OC)cs1
InChIInChI=1S/C13H22N2O2S/c1-5-13(3,6-2)15-12-14-10(9-18-12)7-8-11(16)17-4/h9H,5-8H2,1-4H3,(H,14,15)
InChIKeyCISAGUAEPJXBDI-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.24
Rot. Bonds7

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

methyl 3-[2-(3-methylpentan-3-ylamino)-1,3-thiazol-4-yl]propanoate (PubChem CID 106331944) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is methyl 3-[2-(3-methylpentan-3-ylamino)-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(3-methylpentan-3-ylamino)-1,3-thiazol-4-yl]propanoate
PubChem CID106331944
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Namemethyl 3-[2-(3-methylpentan-3-ylamino)-1,3-thiazol-4-yl]propanoate
SMILESCCC(C)(CC)Nc1nc(CCC(=O)OC)cs1
InChIInChI=1S/C13H22N2O2S/c1-5-13(3,6-2)15-12-14-10(9-18-12)7-8-11(16)17-4/h9H,5-8H2,1-4H3,(H,14,15)
InChIKeyCISAGUAEPJXBDI-UHFFFAOYSA-N
XLogP3.24
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 ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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methyl 3-[2-(2,3-dimethylbutylamino)-1,3-thiazol-4-yl]propanoate
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ethyl 3-[2-[(2-methoxy-2-oxoethyl)amino]-1,3-thiazol-4-yl]propanoate
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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
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methyl 3-[2-(benzylamino)-1,3-thiazol-4-yl]propanoate
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methyl 3-[2-(2-cyclobutylethylamino)-1,3-thiazol-4-yl]propanoate
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methyl 3-[2-(dimethylamino)-1,3-thiazol-4-yl]propanoate
CID 107039652
methyl 3-[2-(3,5-dimethylanilino)-1,3-thiazol-4-yl]propanoate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3-methylpentan-3-ylamino)-1,3-thiazol-4-yl]propanoate?
The IUPAC name of methyl 3-[2-(3-methylpentan-3-ylamino)-1,3-thiazol-4-yl]propanoate (CID 106331944) is methyl 3-[2-(3-methylpentan-3-ylamino)-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[2-(3-methylpentan-3-ylamino)-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[2-(3-methylpentan-3-ylamino)-1,3-thiazol-4-yl]propanoate is CCC(C)(CC)Nc1nc(CCC(=O)OC)cs1.
What is the InChIKey of methyl 3-[2-(3-methylpentan-3-ylamino)-1,3-thiazol-4-yl]propanoate?
The InChIKey is CISAGUAEPJXBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-5-13(3,6-2)15-12-14-10(9-18-12)7-8-11(16)17-4/h9H,5-8H2,1-4H3,(H,14,15).
What are the key properties of methyl 3-[2-(3-methylpentan-3-ylamino)-1,3-thiazol-4-yl]propanoate?
methyl 3-[2-(3-methylpentan-3-ylamino)-1,3-thiazol-4-yl]propanoate has a molecular weight of 270.40 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3-methylpentan-3-ylamino)-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 106331944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).