methyl (2S)-3-methyl-2-[[7-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoate

C23H25N3O6S — CID 68504819

IUPACmethyl (2S)-3-methyl-2-[[7-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoate
SMILESCOC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)oc1cc(-c3noc(C(C)C)n3)ccc12)C(C)C
InChIInChI=1S/C23H25N3O6S/c1-12(2)20(23(27)30-5)26-33(28,29)15-7-9-17-16-8-6-14(10-18(16)31-19(17)11-15)21-24-22(13(3)4)32-25-21/h6-13,20,26H,1-5H3/t20-/m0/s1
InChIKeyVHYSQJBRTYRMAD-FQEVSTJZSA-N
MW471.54 g/mol
LogP4.24
Rot. Bonds7

About methyl (2S)-3-methyl-2-[[7-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoate

methyl (2S)-3-methyl-2-[[7-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoate (PubChem CID 68504819) has the molecular formula C23H25N3O6S and a molecular weight of 471.54 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[7-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[7-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoate
PubChem CID68504819
Molecular FormulaC23H25N3O6S
Molecular Weight471.54 g/mol
Exact Mass471.15
IUPAC Namemethyl (2S)-3-methyl-2-[[7-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoate
SMILESCOC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)oc1cc(-c3noc(C(C)C)n3)ccc12)C(C)C
InChIInChI=1S/C23H25N3O6S/c1-12(2)20(23(27)30-5)26-33(28,29)15-7-9-17-16-8-6-14(10-18(16)31-19(17)11-15)21-24-22(13(3)4)32-25-21/h6-13,20,26H,1-5H3/t20-/m0/s1
InChIKeyVHYSQJBRTYRMAD-FQEVSTJZSA-N
XLogP4.24
TPSA124.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (2R)-3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoate
CID 68505391
(2S)-3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 68502473
methyl (2S)-2-[[7-(1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate
CID 59477301
3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid
CID 68501704
(2S)-3-methyl-2-[[8-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 57401026
methyl (2S)-2-[[8-[(Z)-N'-hydroxycarbamimidoyl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate
CID 59477255
methyl 2-[(8-bromo-7-nitrodibenzofuran-3-yl)sulfonylamino]-3-methylbutanoate
CID 68507426
methyl (2S)-3-methyl-2-[[7-(2-oxo-1,3-oxazolidin-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoate
CID 69096139
3-methyl-2-[[7-(2H-tetrazol-5-yl)dibenzofuran-3-yl]sulfonylamino]pentanoic acid
CID 68503750
(2S)-2-[[8-(5-tert-butyl-1,2,4-oxadiazol-3-yl)dibenzofuran-3-yl]sulfonylamino]-3,3-dimethylbutanoic acid
CID 59477242
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
methyl 2-[(4-amino-3-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 81440799

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[7-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[7-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoate (CID 68504819) is methyl (2S)-3-methyl-2-[[7-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[7-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[7-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoate is COC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)oc1cc(-c3noc(C(C)C)n3)ccc12)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[7-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoate?
The InChIKey is VHYSQJBRTYRMAD-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25N3O6S/c1-12(2)20(23(27)30-5)26-33(28,29)15-7-9-17-16-8-6-14(10-18(16)31-19(17)11-15)21-24-22(13(3)4)32-25-21/h6-13,20,26H,1-5H3/t20-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[7-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoate?
methyl (2S)-3-methyl-2-[[7-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoate has a molecular weight of 471.54 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[7-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoate is sourced from PubChem (CID 68504819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).