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

C9H15N3O2S — CID 82310164

IUPAC3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-methylamino]-2-methylpropanoic acid
SMILESCCc1nnc(N(C)CC(C)C(=O)O)s1
InChIInChI=1S/C9H15N3O2S/c1-4-7-10-11-9(15-7)12(3)5-6(2)8(13)14/h6H,4-5H2,1-3H3,(H,13,14)
InChIKeyMZDAJIZBOIDZJG-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.26
Rot. Bonds5

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

3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-methylamino]-2-methylpropanoic acid (PubChem CID 82310164) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-methylamino]-2-methylpropanoic acid
PubChem CID82310164
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-methylamino]-2-methylpropanoic acid
SMILESCCc1nnc(N(C)CC(C)C(=O)O)s1
InChIInChI=1S/C9H15N3O2S/c1-4-7-10-11-9(15-7)12(3)5-6(2)8(13)14/h6H,4-5H2,1-3H3,(H,13,14)
InChIKeyMZDAJIZBOIDZJG-UHFFFAOYSA-N
XLogP1.26
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-prop-2-ynylamino]-2-methylpropanoic acid
CID 82310549
3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-pentylamino]-2-methylpropanoic acid
CID 82309917
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-methylpropanoic acid
CID 82310280
3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-methylamino]-2-methylpropanoic acid
CID 122064778
3-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-propan-2-ylamino]-2-methylpropanoic acid
CID 82310017
3-[carboxymethyl-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-methylpropanoic acid
CID 82309649
methyl 3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)-methylamino]-2-methylpropanoate
CID 75497220
methyl 2-methyl-3-[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanoate
CID 65208279
3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-(2-methylprop-2-enyl)amino]propanoic acid
CID 82310312
3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-prop-2-enylamino]propanoic acid
CID 82309807
2-methyl-3-[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanethioamide
CID 65209035
2-methyl-3-[methyl-(1-methyltetrazol-5-yl)amino]propanoic acid
CID 63152586

Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-methylamino]-2-methylpropanoic acid (CID 82310164) is 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-methylamino]-2-methylpropanoic acid is CCc1nnc(N(C)CC(C)C(=O)O)s1.
What is the InChIKey of 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-methylamino]-2-methylpropanoic acid?
The InChIKey is MZDAJIZBOIDZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-4-7-10-11-9(15-7)12(3)5-6(2)8(13)14/h6H,4-5H2,1-3H3,(H,13,14).
What are the key properties of 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-methylamino]-2-methylpropanoic acid?
3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-methylamino]-2-methylpropanoic acid has a molecular weight of 229.30 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 82310164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).