3-[5-(2-methoxy-5-methylsulfonylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid

C19H19N3O6S — CID 129094473

IUPAC3-[5-(2-methoxy-5-methylsulfonylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid
SMILESCOc1ccc(S(C)(=O)=O)cc1-c1cncc(C(CC(=O)O)c2nnc(C)o2)c1
InChIInChI=1S/C19H19N3O6S/c1-11-21-22-19(28-11)16(8-18(23)24)13-6-12(9-20-10-13)15-7-14(29(3,25)26)4-5-17(15)27-2/h4-7,9-10,16H,8H2,1-3H3,(H,23,24)
InChIKeyIJLDNBPEJCYKAD-UHFFFAOYSA-N
MW417.44 g/mol
LogP2.46
Rot. Bonds7

About 3-[5-(2-methoxy-5-methylsulfonylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid

3-[5-(2-methoxy-5-methylsulfonylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid (PubChem CID 129094473) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is 3-[5-(2-methoxy-5-methylsulfonylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[5-(2-methoxy-5-methylsulfonylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid
PubChem CID129094473
Molecular FormulaC19H19N3O6S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Name3-[5-(2-methoxy-5-methylsulfonylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid
SMILESCOc1ccc(S(C)(=O)=O)cc1-c1cncc(C(CC(=O)O)c2nnc(C)o2)c1
InChIInChI=1S/C19H19N3O6S/c1-11-21-22-19(28-11)16(8-18(23)24)13-6-12(9-20-10-13)15-7-14(29(3,25)26)4-5-17(15)27-2/h4-7,9-10,16H,8H2,1-3H3,(H,23,24)
InChIKeyIJLDNBPEJCYKAD-UHFFFAOYSA-N
XLogP2.46
TPSA132.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-methoxy-5-methylsulfonylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid?
The IUPAC name of 3-[5-(2-methoxy-5-methylsulfonylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid (CID 129094473) is 3-[5-(2-methoxy-5-methylsulfonylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[5-(2-methoxy-5-methylsulfonylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid?
The canonical SMILES for 3-[5-(2-methoxy-5-methylsulfonylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid is COc1ccc(S(C)(=O)=O)cc1-c1cncc(C(CC(=O)O)c2nnc(C)o2)c1.
What is the InChIKey of 3-[5-(2-methoxy-5-methylsulfonylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid?
The InChIKey is IJLDNBPEJCYKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6S/c1-11-21-22-19(28-11)16(8-18(23)24)13-6-12(9-20-10-13)15-7-14(29(3,25)26)4-5-17(15)27-2/h4-7,9-10,16H,8H2,1-3H3,(H,23,24).
What are the key properties of 3-[5-(2-methoxy-5-methylsulfonylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid?
3-[5-(2-methoxy-5-methylsulfonylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid has a molecular weight of 417.44 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-methoxy-5-methylsulfonylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid is sourced from PubChem (CID 129094473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).