(2S)-2-[[8-(furan-3-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid

C21H19NO6S — CID 25117549

IUPAC(2S)-2-[[8-(furan-3-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3ccoc3)cc12)C(=O)O
InChIInChI=1S/C21H19NO6S/c1-12(2)20(21(23)24)22-29(25,26)15-4-5-16-17-9-13(14-7-8-27-11-14)3-6-18(17)28-19(16)10-15/h3-12,20,22H,1-2H3,(H,23,24)/t20-/m0/s1
InChIKeyJYGJKRYSCVUTOS-FQEVSTJZSA-N
MW413.45 g/mol
LogP4.23
Rot. Bonds6

About (2S)-2-[[8-(furan-3-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid

(2S)-2-[[8-(furan-3-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 25117549) has the molecular formula C21H19NO6S and a molecular weight of 413.45 g/mol. Its IUPAC name is (2S)-2-[[8-(furan-3-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[8-(furan-3-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
PubChem CID25117549
Molecular FormulaC21H19NO6S
Molecular Weight413.45 g/mol
Exact Mass413.09
IUPAC Name(2S)-2-[[8-(furan-3-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3ccoc3)cc12)C(=O)O
InChIInChI=1S/C21H19NO6S/c1-12(2)20(21(23)24)22-29(25,26)15-4-5-16-17-9-13(14-7-8-27-11-14)3-6-18(17)28-19(16)10-15/h3-12,20,22H,1-2H3,(H,23,24)/t20-/m0/s1
InChIKeyJYGJKRYSCVUTOS-FQEVSTJZSA-N
XLogP4.23
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[8-(furan-3-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[8-(furan-3-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid (CID 25117549) is (2S)-2-[[8-(furan-3-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[8-(furan-3-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[8-(furan-3-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3ccoc3)cc12)C(=O)O.
What is the InChIKey of (2S)-2-[[8-(furan-3-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is JYGJKRYSCVUTOS-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H19NO6S/c1-12(2)20(21(23)24)22-29(25,26)15-4-5-16-17-9-13(14-7-8-27-11-14)3-6-18(17)28-19(16)10-15/h3-12,20,22H,1-2H3,(H,23,24)/t20-/m0/s1.
What are the key properties of (2S)-2-[[8-(furan-3-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[[8-(furan-3-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 413.45 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[8-(furan-3-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 25117549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).