methyl 2-[(4-acetyl-3-methyl-1,2-thiazol-5-yl)amino]-3-methylbutanoate

C12H18N2O3S — CID 79364176

IUPACmethyl 2-[(4-acetyl-3-methyl-1,2-thiazol-5-yl)amino]-3-methylbutanoate
SMILESCOC(=O)C(Nc1snc(C)c1C(C)=O)C(C)C
InChIInChI=1S/C12H18N2O3S/c1-6(2)10(12(16)17-5)13-11-9(8(4)15)7(3)14-18-11/h6,10,13H,1-5H3
InChIKeyRECMYAPTKBGCAM-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.26
Rot. Bonds5

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

methyl 2-[(4-acetyl-3-methyl-1,2-thiazol-5-yl)amino]-3-methylbutanoate (PubChem CID 79364176) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is methyl 2-[(4-acetyl-3-methyl-1,2-thiazol-5-yl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(4-acetyl-3-methyl-1,2-thiazol-5-yl)amino]-3-methylbutanoate
PubChem CID79364176
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Namemethyl 2-[(4-acetyl-3-methyl-1,2-thiazol-5-yl)amino]-3-methylbutanoate
SMILESCOC(=O)C(Nc1snc(C)c1C(C)=O)C(C)C
InChIInChI=1S/C12H18N2O3S/c1-6(2)10(12(16)17-5)13-11-9(8(4)15)7(3)14-18-11/h6,10,13H,1-5H3
InChIKeyRECMYAPTKBGCAM-UHFFFAOYSA-N
XLogP2.26
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-acetyl-3-methyl-1,2-thiazol-5-yl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(4-acetyl-3-methyl-1,2-thiazol-5-yl)amino]-3-methylbutanoate (CID 79364176) is methyl 2-[(4-acetyl-3-methyl-1,2-thiazol-5-yl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(4-acetyl-3-methyl-1,2-thiazol-5-yl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(4-acetyl-3-methyl-1,2-thiazol-5-yl)amino]-3-methylbutanoate is COC(=O)C(Nc1snc(C)c1C(C)=O)C(C)C.
What is the InChIKey of methyl 2-[(4-acetyl-3-methyl-1,2-thiazol-5-yl)amino]-3-methylbutanoate?
The InChIKey is RECMYAPTKBGCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-6(2)10(12(16)17-5)13-11-9(8(4)15)7(3)14-18-11/h6,10,13H,1-5H3.
What are the key properties of methyl 2-[(4-acetyl-3-methyl-1,2-thiazol-5-yl)amino]-3-methylbutanoate?
methyl 2-[(4-acetyl-3-methyl-1,2-thiazol-5-yl)amino]-3-methylbutanoate has a molecular weight of 270.35 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-acetyl-3-methyl-1,2-thiazol-5-yl)amino]-3-methylbutanoate is sourced from PubChem (CID 79364176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).