(2R)-2-[[7-(2-cyclohexylethenyl)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid

C25H29NO5S — CID 68506186

IUPAC(2R)-2-[[7-(2-cyclohexylethenyl)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc2oc3cc(C=CC4CCCCC4)ccc3c2c1)C(=O)O
InChIInChI=1S/C25H29NO5S/c1-16(2)24(25(27)28)26-32(29,30)19-11-13-22-21(15-19)20-12-10-18(14-23(20)31-22)9-8-17-6-4-3-5-7-17/h8-17,24,26H,3-7H2,1-2H3,(H,27,28)/t24-/m1/s1
InChIKeyZIFKIRZKPQSHGA-XMMPIXPASA-N
MW455.58 g/mol
LogP5.57
Rot. Bonds7

About (2R)-2-[[7-(2-cyclohexylethenyl)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid

(2R)-2-[[7-(2-cyclohexylethenyl)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 68506186) has the molecular formula C25H29NO5S and a molecular weight of 455.58 g/mol. Its IUPAC name is (2R)-2-[[7-(2-cyclohexylethenyl)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[7-(2-cyclohexylethenyl)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid
PubChem CID68506186
Molecular FormulaC25H29NO5S
Molecular Weight455.58 g/mol
Exact Mass455.18
IUPAC Name(2R)-2-[[7-(2-cyclohexylethenyl)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc2oc3cc(C=CC4CCCCC4)ccc3c2c1)C(=O)O
InChIInChI=1S/C25H29NO5S/c1-16(2)24(25(27)28)26-32(29,30)19-11-13-22-21(15-19)20-12-10-18(14-23(20)31-22)9-8-17-6-4-3-5-7-17/h8-17,24,26H,3-7H2,1-2H3,(H,27,28)/t24-/m1/s1
InChIKeyZIFKIRZKPQSHGA-XMMPIXPASA-N
XLogP5.57
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[7-(2-cyclohexylethenyl)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2S)-3-methyl-2-[[8-[4-(trifluoromethyl)phenyl]dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 59477298
(2R)-3-methyl-2-[[7-(1-methylpyrazol-4-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid
CID 25121091
(2R)-3-methyl-2-[[7-(2-oxo-1,3-oxazolidin-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid
CID 68876685
(2R)-2-[[7-[4-(hydroxymethyl)triazol-1-yl]dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid
CID 68936576
3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid
CID 68501704
(2S)-3-methyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)butanoic acid
CID 12042324
2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-ylsulfonylamino)-3-methylbutanoic acid
CID 18386305
2-[[8-(furan-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68501692
(2S)-2-[[8-[[4-(dimethylamino)phenyl]carbamoylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 25067177
(2S)-3-methyl-2-[[8-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 57401026
(2S)-2-[[8-(5-carbamoylthiophen-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68503645
2-(dibenzofuran-2-ylsulfonylamino)-3-methylpentanoic acid
CID 22394556

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[7-(2-cyclohexylethenyl)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[7-(2-cyclohexylethenyl)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid (CID 68506186) is (2R)-2-[[7-(2-cyclohexylethenyl)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[7-(2-cyclohexylethenyl)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[7-(2-cyclohexylethenyl)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@@H](NS(=O)(=O)c1ccc2oc3cc(C=CC4CCCCC4)ccc3c2c1)C(=O)O.
What is the InChIKey of (2R)-2-[[7-(2-cyclohexylethenyl)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is ZIFKIRZKPQSHGA-XMMPIXPASA-N. The full InChI is InChI=1S/C25H29NO5S/c1-16(2)24(25(27)28)26-32(29,30)19-11-13-22-21(15-19)20-12-10-18(14-23(20)31-22)9-8-17-6-4-3-5-7-17/h8-17,24,26H,3-7H2,1-2H3,(H,27,28)/t24-/m1/s1.
What are the key properties of (2R)-2-[[7-(2-cyclohexylethenyl)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[[7-(2-cyclohexylethenyl)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 455.58 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[7-(2-cyclohexylethenyl)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 68506186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).