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

C11H15N3O2S — CID 82310549

IUPAC3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-prop-2-ynylamino]-2-methylpropanoic acid
SMILESC#CCN(CC(C)C(=O)O)c1nnc(CC)s1
InChIInChI=1S/C11H15N3O2S/c1-4-6-14(7-8(3)10(15)16)11-13-12-9(5-2)17-11/h1,8H,5-7H2,2-3H3,(H,15,16)
InChIKeyGHHZSLIOPSTFFN-UHFFFAOYSA-N
MW253.33 g/mol
LogP1.26
Rot. Bonds6

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

3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-prop-2-ynylamino]-2-methylpropanoic acid (PubChem CID 82310549) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-prop-2-ynylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-prop-2-ynylamino]-2-methylpropanoic acid
PubChem CID82310549
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-prop-2-ynylamino]-2-methylpropanoic acid
SMILESC#CCN(CC(C)C(=O)O)c1nnc(CC)s1
InChIInChI=1S/C11H15N3O2S/c1-4-6-14(7-8(3)10(15)16)11-13-12-9(5-2)17-11/h1,8H,5-7H2,2-3H3,(H,15,16)
InChIKeyGHHZSLIOPSTFFN-UHFFFAOYSA-N
XLogP1.26
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', '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)-prop-2-ynylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-prop-2-ynylamino]-2-methylpropanoic acid (CID 82310549) is 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-prop-2-ynylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-prop-2-ynylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-prop-2-ynylamino]-2-methylpropanoic acid is C#CCN(CC(C)C(=O)O)c1nnc(CC)s1.
What is the InChIKey of 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-prop-2-ynylamino]-2-methylpropanoic acid?
The InChIKey is GHHZSLIOPSTFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-4-6-14(7-8(3)10(15)16)11-13-12-9(5-2)17-11/h1,8H,5-7H2,2-3H3,(H,15,16).
What are the key properties of 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-prop-2-ynylamino]-2-methylpropanoic acid?
3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-prop-2-ynylamino]-2-methylpropanoic acid has a molecular weight of 253.33 g/mol, XLogP of 1.26, 6 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)-prop-2-ynylamino]-2-methylpropanoic acid is sourced from PubChem (CID 82310549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).