3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid

C20H19N3O6S — CID 68501704

IUPAC3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid
SMILESCc1nc(-c2ccc3c(c2)oc2ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc23)no1
InChIInChI=1S/C20H19N3O6S/c1-10(2)18(20(24)25)23-30(26,27)13-5-7-16-15(9-13)14-6-4-12(8-17(14)28-16)19-21-11(3)29-22-19/h4-10,18,23H,1-3H3,(H,24,25)
InChIKeyPBXDHOYLSMWAAK-UHFFFAOYSA-N
MW429.45 g/mol
LogP3.33
Rot. Bonds6

About 3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid

3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid (PubChem CID 68501704) has the molecular formula C20H19N3O6S and a molecular weight of 429.45 g/mol. Its IUPAC name is 3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid
PubChem CID68501704
Molecular FormulaC20H19N3O6S
Molecular Weight429.45 g/mol
Exact Mass429.10
IUPAC Name3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid
SMILESCc1nc(-c2ccc3c(c2)oc2ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc23)no1
InChIInChI=1S/C20H19N3O6S/c1-10(2)18(20(24)25)23-30(26,27)13-5-7-16-15(9-13)14-6-4-12(8-17(14)28-16)19-21-11(3)29-22-19/h4-10,18,23H,1-3H3,(H,24,25)
InChIKeyPBXDHOYLSMWAAK-UHFFFAOYSA-N
XLogP3.33
TPSA135.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid with MolForge

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Related Compounds

(2S)-3-methyl-2-[[8-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 57401026
(2S)-3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 68502473
methyl (2R)-3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoate
CID 68505391
(2R)-3-methyl-2-[[7-(1-methylpyrazol-4-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid
CID 25121091
(2R)-3-methyl-2-[[7-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]dibenzofuran-2-yl]sulfonylamino]butanoic acid
CID 59477348
(2S)-3-methyl-2-[[7-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]dibenzofuran-2-yl]sulfonylamino]butanoic acid
CID 59477247
methyl (2S)-3-methyl-2-[[7-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoate
CID 68504819
(2R)-2-[[7-(5-tert-butyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]-4-methylpentanoic acid
CID 59477230
(2S)-2-[[8-(5-tert-butyl-1,2,4-oxadiazol-3-yl)dibenzofuran-3-yl]sulfonylamino]-3,3-dimethylbutanoic acid
CID 59477242
(2S)-3-methyl-2-[[8-[4-(trifluoromethyl)phenyl]dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 59477298
2-[[8-(furan-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68501692
(2S)-2-[[8-(5-carbamoylthiophen-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68503645

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid (CID 68501704) is 3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid is Cc1nc(-c2ccc3c(c2)oc2ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc23)no1.
What is the InChIKey of 3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid?
The InChIKey is PBXDHOYLSMWAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6S/c1-10(2)18(20(24)25)23-30(26,27)13-5-7-16-15(9-13)14-6-4-12(8-17(14)28-16)19-21-11(3)29-22-19/h4-10,18,23H,1-3H3,(H,24,25).
What are the key properties of 3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid?
3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid has a molecular weight of 429.45 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 68501704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).