(2S)-3-methyl-2-[(8-pyrazol-1-yldibenzofuran-3-yl)sulfonylamino]butanoic acid

C20H19N3O5S — CID 57402782

IUPAC(2S)-3-methyl-2-[(8-pyrazol-1-yldibenzofuran-3-yl)sulfonylamino]butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-n3cccn3)cc12)C(=O)O
InChIInChI=1S/C20H19N3O5S/c1-12(2)19(20(24)25)22-29(26,27)14-5-6-15-16-10-13(23-9-3-8-21-23)4-7-17(16)28-18(15)11-14/h3-12,19,22H,1-2H3,(H,24,25)/t19-/m0/s1
InChIKeyVQQBCGJKDAMCHZ-IBGZPJMESA-N
MW413.46 g/mol
LogP3.16
Rot. Bonds6

About (2S)-3-methyl-2-[(8-pyrazol-1-yldibenzofuran-3-yl)sulfonylamino]butanoic acid

(2S)-3-methyl-2-[(8-pyrazol-1-yldibenzofuran-3-yl)sulfonylamino]butanoic acid (PubChem CID 57402782) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(8-pyrazol-1-yldibenzofuran-3-yl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(8-pyrazol-1-yldibenzofuran-3-yl)sulfonylamino]butanoic acid
PubChem CID57402782
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name(2S)-3-methyl-2-[(8-pyrazol-1-yldibenzofuran-3-yl)sulfonylamino]butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-n3cccn3)cc12)C(=O)O
InChIInChI=1S/C20H19N3O5S/c1-12(2)19(20(24)25)22-29(26,27)14-5-6-15-16-10-13(23-9-3-8-21-23)4-7-17(16)28-18(15)11-14/h3-12,19,22H,1-2H3,(H,24,25)/t19-/m0/s1
InChIKeyVQQBCGJKDAMCHZ-IBGZPJMESA-N
XLogP3.16
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.16
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-pyrazol-1-yldibenzofuran-3-yl)sulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(8-pyrazol-1-yldibenzofuran-3-yl)sulfonylamino]butanoic acid (CID 57402782) is (2S)-3-methyl-2-[(8-pyrazol-1-yldibenzofuran-3-yl)sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(8-pyrazol-1-yldibenzofuran-3-yl)sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(8-pyrazol-1-yldibenzofuran-3-yl)sulfonylamino]butanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-n3cccn3)cc12)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[(8-pyrazol-1-yldibenzofuran-3-yl)sulfonylamino]butanoic acid?
The InChIKey is VQQBCGJKDAMCHZ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-12(2)19(20(24)25)22-29(26,27)14-5-6-15-16-10-13(23-9-3-8-21-23)4-7-17(16)28-18(15)11-14/h3-12,19,22H,1-2H3,(H,24,25)/t19-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(8-pyrazol-1-yldibenzofuran-3-yl)sulfonylamino]butanoic acid?
(2S)-3-methyl-2-[(8-pyrazol-1-yldibenzofuran-3-yl)sulfonylamino]butanoic acid has a molecular weight of 413.46 g/mol, XLogP of 3.16, 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-pyrazol-1-yldibenzofuran-3-yl)sulfonylamino]butanoic acid is sourced from PubChem (CID 57402782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).