3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]-3-methylbutanoic acid

C13H22N2O2S — CID 110838629

IUPAC3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]-3-methylbutanoic acid
SMILESCc1nc(C)c(C(C)N(C)C(C)(C)CC(=O)O)s1
InChIInChI=1S/C13H22N2O2S/c1-8-12(18-10(3)14-8)9(2)15(6)13(4,5)7-11(16)17/h9H,7H2,1-6H3,(H,16,17)
InChIKeyCASJMZFTFYIITJ-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.01
Rot. Bonds5

About 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]-3-methylbutanoic acid

3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]-3-methylbutanoic acid (PubChem CID 110838629) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]-3-methylbutanoic acid
PubChem CID110838629
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]-3-methylbutanoic acid
SMILESCc1nc(C)c(C(C)N(C)C(C)(C)CC(=O)O)s1
InChIInChI=1S/C13H22N2O2S/c1-8-12(18-10(3)14-8)9(2)15(6)13(4,5)7-11(16)17/h9H,7H2,1-6H3,(H,16,17)
InChIKeyCASJMZFTFYIITJ-UHFFFAOYSA-N
XLogP3.01
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]-3-methylbutanoic acid?
The IUPAC name of 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]-3-methylbutanoic acid (CID 110838629) is 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]-3-methylbutanoic acid is Cc1nc(C)c(C(C)N(C)C(C)(C)CC(=O)O)s1.
What is the InChIKey of 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]-3-methylbutanoic acid?
The InChIKey is CASJMZFTFYIITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-8-12(18-10(3)14-8)9(2)15(6)13(4,5)7-11(16)17/h9H,7H2,1-6H3,(H,16,17).
What are the key properties of 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]-3-methylbutanoic acid?
3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]-3-methylbutanoic acid has a molecular weight of 270.40 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 110838629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).