2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]propanoic acid

C9H13N3O2S — CID 65270674

IUPAC2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)c1nc(C2CC2)ns1
InChIInChI=1S/C9H13N3O2S/c1-5(8(13)14)12(2)9-10-7(11-15-9)6-3-4-6/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyJLEPTGJLWMLJNW-UHFFFAOYSA-N
MW227.29 g/mol
LogP1.32
Rot. Bonds4

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

2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]propanoic acid (PubChem CID 65270674) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]propanoic acid
PubChem CID65270674
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)c1nc(C2CC2)ns1
InChIInChI=1S/C9H13N3O2S/c1-5(8(13)14)12(2)9-10-7(11-15-9)6-3-4-6/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyJLEPTGJLWMLJNW-UHFFFAOYSA-N
XLogP1.32
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]propanoic acid?
The IUPAC name of 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]propanoic acid (CID 65270674) is 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]propanoic acid.
What is the SMILES notation for 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]propanoic acid?
The canonical SMILES for 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]propanoic acid is CC(C(=O)O)N(C)c1nc(C2CC2)ns1.
What is the InChIKey of 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]propanoic acid?
The InChIKey is JLEPTGJLWMLJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-5(8(13)14)12(2)9-10-7(11-15-9)6-3-4-6/h5-6H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]propanoic acid?
2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]propanoic acid has a molecular weight of 227.29 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]propanoic acid is sourced from PubChem (CID 65270674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).