2,2,3-trimethyl-3-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylamino]butanoic acid

C14H19N3O3S — CID 65264570

IUPAC2,2,3-trimethyl-3-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylamino]butanoic acid
SMILESCC(C)(NCc1noc(-c2ccsc2)n1)C(C)(C)C(=O)O
InChIInChI=1S/C14H19N3O3S/c1-13(2,12(18)19)14(3,4)15-7-10-16-11(20-17-10)9-5-6-21-8-9/h5-6,8,15H,7H2,1-4H3,(H,18,19)
InChIKeyPZMHUYYBIZUICN-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.78
Rot. Bonds6

About 2,2,3-trimethyl-3-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylamino]butanoic acid

2,2,3-trimethyl-3-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylamino]butanoic acid (PubChem CID 65264570) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2,2,3-trimethyl-3-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name2,2,3-trimethyl-3-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylamino]butanoic acid
PubChem CID65264570
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name2,2,3-trimethyl-3-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylamino]butanoic acid
SMILESCC(C)(NCc1noc(-c2ccsc2)n1)C(C)(C)C(=O)O
InChIInChI=1S/C14H19N3O3S/c1-13(2,12(18)19)14(3,4)15-7-10-16-11(20-17-10)9-5-6-21-8-9/h5-6,8,15H,7H2,1-4H3,(H,18,19)
InChIKeyPZMHUYYBIZUICN-UHFFFAOYSA-N
XLogP2.78
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-3-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylamino]butanoic acid?
The IUPAC name of 2,2,3-trimethyl-3-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylamino]butanoic acid (CID 65264570) is 2,2,3-trimethyl-3-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylamino]butanoic acid.
What is the SMILES notation for 2,2,3-trimethyl-3-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylamino]butanoic acid?
The canonical SMILES for 2,2,3-trimethyl-3-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylamino]butanoic acid is CC(C)(NCc1noc(-c2ccsc2)n1)C(C)(C)C(=O)O.
What is the InChIKey of 2,2,3-trimethyl-3-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylamino]butanoic acid?
The InChIKey is PZMHUYYBIZUICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-13(2,12(18)19)14(3,4)15-7-10-16-11(20-17-10)9-5-6-21-8-9/h5-6,8,15H,7H2,1-4H3,(H,18,19).
What are the key properties of 2,2,3-trimethyl-3-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylamino]butanoic acid?
2,2,3-trimethyl-3-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylamino]butanoic acid has a molecular weight of 309.39 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-3-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylamino]butanoic acid is sourced from PubChem (CID 65264570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).