3-[nonyl(1,3,4-thiadiazol-2-yl)amino]propanoic acid

C14H25N3O2S — CID 82310449

IUPAC3-[nonyl(1,3,4-thiadiazol-2-yl)amino]propanoic acid
SMILESCCCCCCCCCN(CCC(=O)O)c1nncs1
InChIInChI=1S/C14H25N3O2S/c1-2-3-4-5-6-7-8-10-17(11-9-13(18)19)14-16-15-12-20-14/h12H,2-11H2,1H3,(H,18,19)
InChIKeyCNYNJFOTTMPMFC-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.57
Rot. Bonds12

About 3-[nonyl(1,3,4-thiadiazol-2-yl)amino]propanoic acid

3-[nonyl(1,3,4-thiadiazol-2-yl)amino]propanoic acid (PubChem CID 82310449) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is 3-[nonyl(1,3,4-thiadiazol-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[nonyl(1,3,4-thiadiazol-2-yl)amino]propanoic acid
PubChem CID82310449
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC Name3-[nonyl(1,3,4-thiadiazol-2-yl)amino]propanoic acid
SMILESCCCCCCCCCN(CCC(=O)O)c1nncs1
InChIInChI=1S/C14H25N3O2S/c1-2-3-4-5-6-7-8-10-17(11-9-13(18)19)14-16-15-12-20-14/h12H,2-11H2,1H3,(H,18,19)
InChIKeyCNYNJFOTTMPMFC-UHFFFAOYSA-N
XLogP3.57
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.57
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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Related Compounds

3-[2-methylprop-2-enyl(1,3,4-thiadiazol-2-yl)amino]propanoic acid
CID 82310310
3-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-pentylamino]propanoic acid
CID 82309905
3-[(2-fluorophenyl)methyl-(1,3,4-thiadiazol-2-yl)amino]propanoic acid
CID 82309753
3-(N-heptyl-2,6-dimethylanilino)propanoic acid
CID 82319047
4-[2-carboxyethyl(hexyl)amino]benzoic acid
CID 82318275
3-[di(pentadecyl)amino]propanoic acid
CID 101313726
3-(dioctadecylamino)propanoic acid
CID 101313756
3-(3-chloro-4-fluoro-N-pentylanilino)propanoic acid
CID 82318103
3-[(3-methyl-2-pyridinyl)-pentylamino]propanoic acid
CID 82318176
3-(N-pentyl-4-propan-2-ylanilino)propanoic acid
CID 82318132
copper;bis(3-[methyl(octadecyl)amino]propanoic acid)
CID 88802515
CID 155195867
CID 155195867

Frequently Asked Questions

What is the IUPAC name of 3-[nonyl(1,3,4-thiadiazol-2-yl)amino]propanoic acid?
The IUPAC name of 3-[nonyl(1,3,4-thiadiazol-2-yl)amino]propanoic acid (CID 82310449) is 3-[nonyl(1,3,4-thiadiazol-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[nonyl(1,3,4-thiadiazol-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[nonyl(1,3,4-thiadiazol-2-yl)amino]propanoic acid is CCCCCCCCCN(CCC(=O)O)c1nncs1.
What is the InChIKey of 3-[nonyl(1,3,4-thiadiazol-2-yl)amino]propanoic acid?
The InChIKey is CNYNJFOTTMPMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-2-3-4-5-6-7-8-10-17(11-9-13(18)19)14-16-15-12-20-14/h12H,2-11H2,1H3,(H,18,19).
What are the key properties of 3-[nonyl(1,3,4-thiadiazol-2-yl)amino]propanoic acid?
3-[nonyl(1,3,4-thiadiazol-2-yl)amino]propanoic acid has a molecular weight of 299.44 g/mol, XLogP of 3.57, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[nonyl(1,3,4-thiadiazol-2-yl)amino]propanoic acid is sourced from PubChem (CID 82310449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).