(2R)-3-methyl-2-[[7-(1-methylpyrazol-4-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid

C21H21N3O5S — CID 25121091

IUPAC(2R)-3-methyl-2-[[7-(1-methylpyrazol-4-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc2oc3cc(-c4cnn(C)c4)ccc3c2c1)C(=O)O
InChIInChI=1S/C21H21N3O5S/c1-12(2)20(21(25)26)23-30(27,28)15-5-7-18-17(9-15)16-6-4-13(8-19(16)29-18)14-10-22-24(3)11-14/h4-12,20,23H,1-3H3,(H,25,26)/t20-/m1/s1
InChIKeyKDQWONZILVAQAS-HXUWFJFHSA-N
MW427.48 g/mol
LogP3.37
Rot. Bonds6

About (2R)-3-methyl-2-[[7-(1-methylpyrazol-4-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid

(2R)-3-methyl-2-[[7-(1-methylpyrazol-4-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid (PubChem CID 25121091) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[7-(1-methylpyrazol-4-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[7-(1-methylpyrazol-4-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid
PubChem CID25121091
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name(2R)-3-methyl-2-[[7-(1-methylpyrazol-4-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc2oc3cc(-c4cnn(C)c4)ccc3c2c1)C(=O)O
InChIInChI=1S/C21H21N3O5S/c1-12(2)20(21(25)26)23-30(27,28)15-5-7-18-17(9-15)16-6-4-13(8-19(16)29-18)14-10-22-24(3)11-14/h4-12,20,23H,1-3H3,(H,25,26)/t20-/m1/s1
InChIKeyKDQWONZILVAQAS-HXUWFJFHSA-N
XLogP3.37
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-3-methyl-2-[[7-(1-methylpyrazol-4-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid
CID 68501704
2-[[8-(furan-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68501692
(2S)-3-methyl-2-[[8-[4-(trifluoromethyl)phenyl]dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 59477298
(2R)-2-[[7-[4-(hydroxymethyl)triazol-1-yl]dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid
CID 68936576
(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-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]dibenzofuran-2-yl]sulfonylamino]butanoic acid
CID 59477247
(2R)-3-methyl-2-[[7-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]dibenzofuran-2-yl]sulfonylamino]butanoic acid
CID 59477348
(2R)-3-methyl-2-[[7-(2-oxo-1,3-oxazolidin-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid
CID 68876685
(2S)-3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 68502473
(2R)-2-[[8-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68506233
(2S)-2-[[8-(5-carbamoylthiophen-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68503645
methyl (2R)-3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoate
CID 68505391

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[7-(1-methylpyrazol-4-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[7-(1-methylpyrazol-4-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid (CID 25121091) is (2R)-3-methyl-2-[[7-(1-methylpyrazol-4-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[7-(1-methylpyrazol-4-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[7-(1-methylpyrazol-4-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid is CC(C)[C@@H](NS(=O)(=O)c1ccc2oc3cc(-c4cnn(C)c4)ccc3c2c1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[[7-(1-methylpyrazol-4-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid?
The InChIKey is KDQWONZILVAQAS-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-12(2)20(21(25)26)23-30(27,28)15-5-7-18-17(9-15)16-6-4-13(8-19(16)29-18)14-10-22-24(3)11-14/h4-12,20,23H,1-3H3,(H,25,26)/t20-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[7-(1-methylpyrazol-4-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid?
(2R)-3-methyl-2-[[7-(1-methylpyrazol-4-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid has a molecular weight of 427.48 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[7-(1-methylpyrazol-4-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 25121091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).