3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-(2-methylprop-2-enyl)amino]propanoic acid

C11H17N3O2S — CID 82310312

IUPAC3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-(2-methylprop-2-enyl)amino]propanoic acid
SMILESC=C(C)CN(CCC(=O)O)c1nnc(CC)s1
InChIInChI=1S/C11H17N3O2S/c1-4-9-12-13-11(17-9)14(7-8(2)3)6-5-10(15)16/h2,4-7H2,1,3H3,(H,15,16)
InChIKeyRBQBLXOZHJZBTC-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.96
Rot. Bonds7

About 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-(2-methylprop-2-enyl)amino]propanoic acid

3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-(2-methylprop-2-enyl)amino]propanoic acid (PubChem CID 82310312) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-(2-methylprop-2-enyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-(2-methylprop-2-enyl)amino]propanoic acid
PubChem CID82310312
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-(2-methylprop-2-enyl)amino]propanoic acid
SMILESC=C(C)CN(CCC(=O)O)c1nnc(CC)s1
InChIInChI=1S/C11H17N3O2S/c1-4-9-12-13-11(17-9)14(7-8(2)3)6-5-10(15)16/h2,4-7H2,1,3H3,(H,15,16)
InChIKeyRBQBLXOZHJZBTC-UHFFFAOYSA-N
XLogP1.96
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-(2-methylprop-2-enyl)amino]propanoic acid?
The IUPAC name of 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-(2-methylprop-2-enyl)amino]propanoic acid (CID 82310312) is 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-(2-methylprop-2-enyl)amino]propanoic acid.
What is the SMILES notation for 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-(2-methylprop-2-enyl)amino]propanoic acid?
The canonical SMILES for 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-(2-methylprop-2-enyl)amino]propanoic acid is C=C(C)CN(CCC(=O)O)c1nnc(CC)s1.
What is the InChIKey of 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-(2-methylprop-2-enyl)amino]propanoic acid?
The InChIKey is RBQBLXOZHJZBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-4-9-12-13-11(17-9)14(7-8(2)3)6-5-10(15)16/h2,4-7H2,1,3H3,(H,15,16).
What are the key properties of 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-(2-methylprop-2-enyl)amino]propanoic acid?
3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-(2-methylprop-2-enyl)amino]propanoic acid has a molecular weight of 255.34 g/mol, XLogP of 1.96, 7 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)-(2-methylprop-2-enyl)amino]propanoic acid is sourced from PubChem (CID 82310312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).