2-[2-[(2-methoxy-2-methylbutanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid

C12H18N2O4S — CID 114105269

IUPAC2-[2-[(2-methoxy-2-methylbutanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCCC(C)(OC)C(=O)NCCc1nc(C(=O)O)cs1
InChIInChI=1S/C12H18N2O4S/c1-4-12(2,18-3)11(17)13-6-5-9-14-8(7-19-9)10(15)16/h7H,4-6H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyXEEKKXYKLPVSIW-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.32
Rot. Bonds7

About 2-[2-[(2-methoxy-2-methylbutanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(2-methoxy-2-methylbutanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 114105269) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-[2-[(2-methoxy-2-methylbutanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(2-methoxy-2-methylbutanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID114105269
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name2-[2-[(2-methoxy-2-methylbutanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCCC(C)(OC)C(=O)NCCc1nc(C(=O)O)cs1
InChIInChI=1S/C12H18N2O4S/c1-4-12(2,18-3)11(17)13-6-5-9-14-8(7-19-9)10(15)16/h7H,4-6H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyXEEKKXYKLPVSIW-UHFFFAOYSA-N
XLogP1.32
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(2-ethoxy-2-oxoacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 110461569
2-[2-(propylsulfonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374878
2-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 115354779
2-[2-(dipropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373894
2-[[[2-(ethylamino)-2-methylpropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66378761
2-[2-(2-methylbut-3-yn-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373777
2-[2-[[2-(2-methoxyethylamino)acetyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 79291389
2-[2-(propylsulfamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 114806546
2-[2-[2-(diethylamino)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373322
2-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374035
2-[2-(heptanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374838
2-[2-(2-methylpropoxycarbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373321

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methoxy-2-methylbutanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(2-methoxy-2-methylbutanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 114105269) is 2-[2-[(2-methoxy-2-methylbutanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(2-methoxy-2-methylbutanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(2-methoxy-2-methylbutanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is CCC(C)(OC)C(=O)NCCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-[(2-methoxy-2-methylbutanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is XEEKKXYKLPVSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-4-12(2,18-3)11(17)13-6-5-9-14-8(7-19-9)10(15)16/h7H,4-6H2,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 2-[2-[(2-methoxy-2-methylbutanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(2-methoxy-2-methylbutanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 286.35 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methoxy-2-methylbutanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 114105269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).