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'}

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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).