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

C13H23N3O2S — CID 82309917

IUPAC3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-pentylamino]-2-methylpropanoic acid
SMILESCCCCCN(CC(C)C(=O)O)c1nnc(CC)s1
InChIInChI=1S/C13H23N3O2S/c1-4-6-7-8-16(9-10(3)12(17)18)13-15-14-11(5-2)19-13/h10H,4-9H2,1-3H3,(H,17,18)
InChIKeyLGEHJNLPDBUXKN-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.82
Rot. Bonds9

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

3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-pentylamino]-2-methylpropanoic acid (PubChem CID 82309917) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-pentylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-pentylamino]-2-methylpropanoic acid
PubChem CID82309917
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-pentylamino]-2-methylpropanoic acid
SMILESCCCCCN(CC(C)C(=O)O)c1nnc(CC)s1
InChIInChI=1S/C13H23N3O2S/c1-4-6-7-8-16(9-10(3)12(17)18)13-15-14-11(5-2)19-13/h10H,4-9H2,1-3H3,(H,17,18)
InChIKeyLGEHJNLPDBUXKN-UHFFFAOYSA-N
XLogP2.82
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-pentylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-pentylamino]-2-methylpropanoic acid (CID 82309917) is 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-pentylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-pentylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-pentylamino]-2-methylpropanoic acid is CCCCCN(CC(C)C(=O)O)c1nnc(CC)s1.
What is the InChIKey of 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-pentylamino]-2-methylpropanoic acid?
The InChIKey is LGEHJNLPDBUXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-4-6-7-8-16(9-10(3)12(17)18)13-15-14-11(5-2)19-13/h10H,4-9H2,1-3H3,(H,17,18).
What are the key properties of 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-pentylamino]-2-methylpropanoic acid?
3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-pentylamino]-2-methylpropanoic acid has a molecular weight of 285.41 g/mol, XLogP of 2.82, 9 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)-pentylamino]-2-methylpropanoic acid is sourced from PubChem (CID 82309917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).