(2S)-3-methyl-2-[[8-(1-methylpyrazol-4-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid

C21H21N3O5S — CID 25118268

IUPAC(2S)-3-methyl-2-[[8-(1-methylpyrazol-4-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3cnn(C)c3)cc12)C(=O)O
InChIInChI=1S/C21H21N3O5S/c1-12(2)20(21(25)26)23-30(27,28)15-5-6-16-17-8-13(14-10-22-24(3)11-14)4-7-18(17)29-19(16)9-15/h4-12,20,23H,1-3H3,(H,25,26)/t20-/m0/s1
InChIKeyAOMNNBZHSJHHSS-FQEVSTJZSA-N
MW427.48 g/mol
LogP3.37
Rot. Bonds6

About (2S)-3-methyl-2-[[8-(1-methylpyrazol-4-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid

(2S)-3-methyl-2-[[8-(1-methylpyrazol-4-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid (PubChem CID 25118268) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[8-(1-methylpyrazol-4-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[8-(1-methylpyrazol-4-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
PubChem CID25118268
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name(2S)-3-methyl-2-[[8-(1-methylpyrazol-4-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3cnn(C)c3)cc12)C(=O)O
InChIInChI=1S/C21H21N3O5S/c1-12(2)20(21(25)26)23-30(27,28)15-5-6-16-17-8-13(14-10-22-24(3)11-14)4-7-18(17)29-19(16)9-15/h4-12,20,23H,1-3H3,(H,25,26)/t20-/m0/s1
InChIKeyAOMNNBZHSJHHSS-FQEVSTJZSA-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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[8-(1-methylpyrazol-4-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[8-(1-methylpyrazol-4-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid (CID 25118268) is (2S)-3-methyl-2-[[8-(1-methylpyrazol-4-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[8-(1-methylpyrazol-4-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[8-(1-methylpyrazol-4-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3cnn(C)c3)cc12)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[8-(1-methylpyrazol-4-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The InChIKey is AOMNNBZHSJHHSS-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-12(2)20(21(25)26)23-30(27,28)15-5-6-16-17-8-13(14-10-22-24(3)11-14)4-7-18(17)29-19(16)9-15/h4-12,20,23H,1-3H3,(H,25,26)/t20-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[8-(1-methylpyrazol-4-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
(2S)-3-methyl-2-[[8-(1-methylpyrazol-4-yl)dibenzofuran-3-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 (2S)-3-methyl-2-[[8-(1-methylpyrazol-4-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 25118268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).