3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid

C8H11N3O4S — CID 43352520

IUPAC3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCc1nnc(NC(=O)CSCCC(=O)O)o1
InChIInChI=1S/C8H11N3O4S/c1-5-10-11-8(15-5)9-6(12)4-16-3-2-7(13)14/h2-4H2,1H3,(H,13,14)(H,9,11,12)
InChIKeyHDUOADSIWCGYDE-UHFFFAOYSA-N
MW245.26 g/mol
LogP0.52
Rot. Bonds6

About 3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid

3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43352520) has the molecular formula C8H11N3O4S and a molecular weight of 245.26 g/mol. Its IUPAC name is 3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43352520
Molecular FormulaC8H11N3O4S
Molecular Weight245.26 g/mol
Exact Mass245.05
IUPAC Name3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCc1nnc(NC(=O)CSCCC(=O)O)o1
InChIInChI=1S/C8H11N3O4S/c1-5-10-11-8(15-5)9-6(12)4-16-3-2-7(13)14/h2-4H2,1H3,(H,13,14)(H,9,11,12)
InChIKeyHDUOADSIWCGYDE-UHFFFAOYSA-N
XLogP0.52
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 50.52
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-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid (CID 43352520) is 3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid is Cc1nnc(NC(=O)CSCCC(=O)O)o1.
What is the InChIKey of 3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is HDUOADSIWCGYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4S/c1-5-10-11-8(15-5)9-6(12)4-16-3-2-7(13)14/h2-4H2,1H3,(H,13,14)(H,9,11,12).
What are the key properties of 3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 245.26 g/mol, XLogP of 0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43352520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).