3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]-2,2,3-trimethylbutanoic acid

C13H22N2O2S — CID 65265310

IUPAC3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]-2,2,3-trimethylbutanoic acid
SMILESCCc1nc(CNC(C)(C)C(C)(C)C(=O)O)cs1
InChIInChI=1S/C13H22N2O2S/c1-6-10-15-9(8-18-10)7-14-13(4,5)12(2,3)11(16)17/h8,14H,6-7H2,1-5H3,(H,16,17)
InChIKeyYQUKFNNNZJITEL-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.68
Rot. Bonds6

About 3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]-2,2,3-trimethylbutanoic acid

3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]-2,2,3-trimethylbutanoic acid (PubChem CID 65265310) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]-2,2,3-trimethylbutanoic acid
PubChem CID65265310
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]-2,2,3-trimethylbutanoic acid
SMILESCCc1nc(CNC(C)(C)C(C)(C)C(=O)O)cs1
InChIInChI=1S/C13H22N2O2S/c1-6-10-15-9(8-18-10)7-14-13(4,5)12(2,3)11(16)17/h8,14H,6-7H2,1-5H3,(H,16,17)
InChIKeyYQUKFNNNZJITEL-UHFFFAOYSA-N
XLogP2.68
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]-2-methylbutanoic acid
CID 79789614
3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]-3-methylbutan-2-ol
CID 115866596
3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-2,3-dimethylbutan-2-ol
CID 113362922
3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]-2,2-dimethylpropanamide;hydrochloride
CID 115592141
2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]ethanol
CID 60727164
2-(2-ethyl-1,3-thiazol-4-yl)-N-methylacetamide
CID 130662599
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-(methylamino)butanamide
CID 119882244
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,2,3-trimethylbutan-1-amine
CID 102609934
3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]cyclohexane-1-carboxylic acid
CID 63042984
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]pentan-3-amine
CID 60727178
2,2,3-trimethyl-3-[(1-pentan-3-ylpyrazol-3-yl)methylamino]butanoic acid
CID 65265758
5-[(2-ethyl-1,3-thiazol-4-yl)methylamino]-4,4-dimethylpentan-1-ol
CID 103897555

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]-2,2,3-trimethylbutanoic acid (CID 65265310) is 3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]-2,2,3-trimethylbutanoic acid is CCc1nc(CNC(C)(C)C(C)(C)C(=O)O)cs1.
What is the InChIKey of 3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]-2,2,3-trimethylbutanoic acid?
The InChIKey is YQUKFNNNZJITEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-6-10-15-9(8-18-10)7-14-13(4,5)12(2,3)11(16)17/h8,14H,6-7H2,1-5H3,(H,16,17).
What are the key properties of 3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]-2,2,3-trimethylbutanoic acid?
3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]-2,2,3-trimethylbutanoic acid has a molecular weight of 270.40 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 65265310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).