3-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-pentylamino]propanoic acid

C12H21N3O3S — CID 82309905

IUPAC3-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-pentylamino]propanoic acid
SMILESCCCCCN(CCC(=O)O)c1nnc(COC)s1
InChIInChI=1S/C12H21N3O3S/c1-3-4-5-7-15(8-6-11(16)17)12-14-13-10(19-12)9-18-2/h3-9H2,1-2H3,(H,16,17)
InChIKeyNEJVRWOEIDQHDA-UHFFFAOYSA-N
MW287.38 g/mol
LogP2.16
Rot. Bonds10

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

3-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-pentylamino]propanoic acid (PubChem CID 82309905) has the molecular formula C12H21N3O3S and a molecular weight of 287.38 g/mol. Its IUPAC name is 3-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-pentylamino]propanoic acid.

Molecular Properties

Compound Name3-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-pentylamino]propanoic acid
PubChem CID82309905
Molecular FormulaC12H21N3O3S
Molecular Weight287.38 g/mol
Exact Mass287.13
IUPAC Name3-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-pentylamino]propanoic acid
SMILESCCCCCN(CCC(=O)O)c1nnc(COC)s1
InChIInChI=1S/C12H21N3O3S/c1-3-4-5-7-15(8-6-11(16)17)12-14-13-10(19-12)9-18-2/h3-9H2,1-2H3,(H,16,17)
InChIKeyNEJVRWOEIDQHDA-UHFFFAOYSA-N
XLogP2.16
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-pentylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-[butyl(methyl)amino]-2-oxoethyl]-(5-ethyl-1,3,4-thiadiazol-2-yl)amino]propanoic acid
CID 82309641
3-[nonyl(1,3,4-thiadiazol-2-yl)amino]propanoic acid
CID 82310449
3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-pentylamino]-2-methylpropanoic acid
CID 82309917
3-[carboxymethyl-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-methylpropanoic acid
CID 82309649
3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-prop-2-enylamino]propanoic acid
CID 82309807
3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-[(4-methylphenyl)methyl]amino]propanoic acid
CID 82309726
3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-pentylamino]propanoic acid
CID 82309915
3-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-propan-2-ylamino]-2-methylpropanoic acid
CID 82310017
3-(2-methoxy-N-pentylanilino)propanoic acid
CID 82318150
3-(N-heptyl-2,6-dimethylanilino)propanoic acid
CID 82319047
4-[2-carboxyethyl(hexyl)amino]benzoic acid
CID 82318275
dimethyl butanedioate;hexanoic acid
CID 174884800

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-pentylamino]propanoic acid?
The IUPAC name of 3-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-pentylamino]propanoic acid (CID 82309905) is 3-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-pentylamino]propanoic acid.
What is the SMILES notation for 3-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-pentylamino]propanoic acid?
The canonical SMILES for 3-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-pentylamino]propanoic acid is CCCCCN(CCC(=O)O)c1nnc(COC)s1.
What is the InChIKey of 3-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-pentylamino]propanoic acid?
The InChIKey is NEJVRWOEIDQHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-3-4-5-7-15(8-6-11(16)17)12-14-13-10(19-12)9-18-2/h3-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-pentylamino]propanoic acid?
3-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-pentylamino]propanoic acid has a molecular weight of 287.38 g/mol, XLogP of 2.16, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-pentylamino]propanoic acid is sourced from PubChem (CID 82309905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).