3-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethyl]sulfanylpropanoic acid

C10H15N3O4S — CID 43352539

IUPAC3-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethyl]sulfanylpropanoic acid
SMILESCC(C)c1nnc(NC(=O)CSCCC(=O)O)o1
InChIInChI=1S/C10H15N3O4S/c1-6(2)9-12-13-10(17-9)11-7(14)5-18-4-3-8(15)16/h6H,3-5H2,1-2H3,(H,15,16)(H,11,13,14)
InChIKeyXBAWJOUDHIDQTD-UHFFFAOYSA-N
MW273.31 g/mol
LogP1.34
Rot. Bonds7

About 3-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethyl]sulfanylpropanoic acid

3-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethyl]sulfanylpropanoic acid (PubChem CID 43352539) has the molecular formula C10H15N3O4S and a molecular weight of 273.31 g/mol. Its IUPAC name is 3-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethyl]sulfanylpropanoic acid
PubChem CID43352539
Molecular FormulaC10H15N3O4S
Molecular Weight273.31 g/mol
Exact Mass273.08
IUPAC Name3-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethyl]sulfanylpropanoic acid
SMILESCC(C)c1nnc(NC(=O)CSCCC(=O)O)o1
InChIInChI=1S/C10H15N3O4S/c1-6(2)9-12-13-10(17-9)11-7(14)5-18-4-3-8(15)16/h6H,3-5H2,1-2H3,(H,15,16)(H,11,13,14)
InChIKeyXBAWJOUDHIDQTD-UHFFFAOYSA-N
XLogP1.34
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 51.34
H-Bond Donors ≤ 52
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-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethyl]sulfanylpropanoic acid (CID 43352539) is 3-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethyl]sulfanylpropanoic acid is CC(C)c1nnc(NC(=O)CSCCC(=O)O)o1.
What is the InChIKey of 3-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethyl]sulfanylpropanoic acid?
The InChIKey is XBAWJOUDHIDQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4S/c1-6(2)9-12-13-10(17-9)11-7(14)5-18-4-3-8(15)16/h6H,3-5H2,1-2H3,(H,15,16)(H,11,13,14).
What are the key properties of 3-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethyl]sulfanylpropanoic acid?
3-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethyl]sulfanylpropanoic acid has a molecular weight of 273.31 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43352539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).