3-[ethyl-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanoic acid

C9H15N3O2S — CID 65267897

IUPAC3-[ethyl-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)c1nc(C)ns1
InChIInChI=1S/C9H15N3O2S/c1-4-12(5-6(2)8(13)14)9-10-7(3)11-15-9/h6H,4-5H2,1-3H3,(H,13,14)
InChIKeySDESOTZZDGSEMY-UHFFFAOYSA-N
MW229.31 g/mol
LogP1.39
Rot. Bonds5

About 3-[ethyl-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanoic acid

3-[ethyl-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanoic acid (PubChem CID 65267897) has the molecular formula C9H15N3O2S and a molecular weight of 229.31 g/mol. Its IUPAC name is 3-[ethyl-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanoic acid
PubChem CID65267897
Molecular FormulaC9H15N3O2S
Molecular Weight229.31 g/mol
Exact Mass229.09
IUPAC Name3-[ethyl-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)c1nc(C)ns1
InChIInChI=1S/C9H15N3O2S/c1-4-12(5-6(2)8(13)14)9-10-7(3)11-15-9/h6H,4-5H2,1-3H3,(H,13,14)
InChIKeySDESOTZZDGSEMY-UHFFFAOYSA-N
XLogP1.39
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanoic acid (CID 65267897) is 3-[ethyl-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)c1nc(C)ns1.
What is the InChIKey of 3-[ethyl-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanoic acid?
The InChIKey is SDESOTZZDGSEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-4-12(5-6(2)8(13)14)9-10-7(3)11-15-9/h6H,4-5H2,1-3H3,(H,13,14).
What are the key properties of 3-[ethyl-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanoic acid?
3-[ethyl-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanoic acid has a molecular weight of 229.31 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 65267897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).