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

C9H13N3O2S — CID 82310310

IUPAC3-[2-methylprop-2-enyl(1,3,4-thiadiazol-2-yl)amino]propanoic acid
SMILESC=C(C)CN(CCC(=O)O)c1nncs1
InChIInChI=1S/C9H13N3O2S/c1-7(2)5-12(4-3-8(13)14)9-11-10-6-15-9/h6H,1,3-5H2,2H3,(H,13,14)
InChIKeyBAUSVFDOCNBBTE-UHFFFAOYSA-N
MW227.29 g/mol
LogP1.40
Rot. Bonds6

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

3-[2-methylprop-2-enyl(1,3,4-thiadiazol-2-yl)amino]propanoic acid (PubChem CID 82310310) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 3-[2-methylprop-2-enyl(1,3,4-thiadiazol-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2-methylprop-2-enyl(1,3,4-thiadiazol-2-yl)amino]propanoic acid
PubChem CID82310310
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name3-[2-methylprop-2-enyl(1,3,4-thiadiazol-2-yl)amino]propanoic acid
SMILESC=C(C)CN(CCC(=O)O)c1nncs1
InChIInChI=1S/C9H13N3O2S/c1-7(2)5-12(4-3-8(13)14)9-11-10-6-15-9/h6H,1,3-5H2,2H3,(H,13,14)
InChIKeyBAUSVFDOCNBBTE-UHFFFAOYSA-N
XLogP1.40
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[nonyl(1,3,4-thiadiazol-2-yl)amino]propanoic acid
CID 82310449
3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-(2-methylprop-2-enyl)amino]propanoic acid
CID 82310312
3-[(2-fluorophenyl)methyl-(1,3,4-thiadiazol-2-yl)amino]propanoic acid
CID 82309753
3-[2,5-difluoro-N-(2-methylprop-2-enyl)anilino]propanoic acid
CID 82319613
3-[4-butyl-N-(2-methylprop-2-enyl)anilino]propanoic acid
CID 82319541
2-[2-[sulfino(1,3,4-thiadiazol-2-yl)amino]ethylamino]acetic acid
CID 69034118
3-[carboxymethyl(2-methylprop-2-enyl)amino]propanoic acid
CID 82329721
3-[(4-methyl-1,3-thiazol-2-yl)-prop-2-enylamino]propanoic acid
CID 82309812
2-[prop-2-enyl(1,3,4-thiadiazol-2-ylcarbamoyl)amino]acetic acid
CID 79276710
3-[(2-chlorophenyl)methyl-(2-methylprop-2-enyl)amino]propanoic acid
CID 82329777
3-[[2-(4-methylphenyl)-2-oxoethyl]-(1,3-thiazol-2-yl)amino]propanoic acid
CID 82310408
3-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid
CID 61192939

Frequently Asked Questions

What is the IUPAC name of 3-[2-methylprop-2-enyl(1,3,4-thiadiazol-2-yl)amino]propanoic acid?
The IUPAC name of 3-[2-methylprop-2-enyl(1,3,4-thiadiazol-2-yl)amino]propanoic acid (CID 82310310) is 3-[2-methylprop-2-enyl(1,3,4-thiadiazol-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[2-methylprop-2-enyl(1,3,4-thiadiazol-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[2-methylprop-2-enyl(1,3,4-thiadiazol-2-yl)amino]propanoic acid is C=C(C)CN(CCC(=O)O)c1nncs1.
What is the InChIKey of 3-[2-methylprop-2-enyl(1,3,4-thiadiazol-2-yl)amino]propanoic acid?
The InChIKey is BAUSVFDOCNBBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-7(2)5-12(4-3-8(13)14)9-11-10-6-15-9/h6H,1,3-5H2,2H3,(H,13,14).
What are the key properties of 3-[2-methylprop-2-enyl(1,3,4-thiadiazol-2-yl)amino]propanoic acid?
3-[2-methylprop-2-enyl(1,3,4-thiadiazol-2-yl)amino]propanoic acid has a molecular weight of 227.29 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylprop-2-enyl(1,3,4-thiadiazol-2-yl)amino]propanoic acid is sourced from PubChem (CID 82310310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).