(2S)-3-methyl-2-[[8-(5-methylfuran-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid

C22H21NO6S — CID 25122902

IUPAC(2S)-3-methyl-2-[[8-(5-methylfuran-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
SMILESCc1ccc(-c2ccc3oc4cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc4c3c2)o1
InChIInChI=1S/C22H21NO6S/c1-12(2)21(22(24)25)23-30(26,27)15-6-7-16-17-10-14(18-8-4-13(3)28-18)5-9-19(17)29-20(16)11-15/h4-12,21,23H,1-3H3,(H,24,25)/t21-/m0/s1
InChIKeyLLJREHOWNIBILL-NRFANRHFSA-N
MW427.48 g/mol
LogP4.54
Rot. Bonds6

About (2S)-3-methyl-2-[[8-(5-methylfuran-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid

(2S)-3-methyl-2-[[8-(5-methylfuran-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid (PubChem CID 25122902) has the molecular formula C22H21NO6S and a molecular weight of 427.48 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[8-(5-methylfuran-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[8-(5-methylfuran-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
PubChem CID25122902
Molecular FormulaC22H21NO6S
Molecular Weight427.48 g/mol
Exact Mass427.11
IUPAC Name(2S)-3-methyl-2-[[8-(5-methylfuran-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
SMILESCc1ccc(-c2ccc3oc4cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc4c3c2)o1
InChIInChI=1S/C22H21NO6S/c1-12(2)21(22(24)25)23-30(26,27)15-6-7-16-17-10-14(18-8-4-13(3)28-18)5-9-19(17)29-20(16)11-15/h4-12,21,23H,1-3H3,(H,24,25)/t21-/m0/s1
InChIKeyLLJREHOWNIBILL-NRFANRHFSA-N
XLogP4.54
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[8-(5-methylfuran-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[8-(5-methylfuran-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid (CID 25122902) is (2S)-3-methyl-2-[[8-(5-methylfuran-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[8-(5-methylfuran-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[8-(5-methylfuran-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid is Cc1ccc(-c2ccc3oc4cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc4c3c2)o1.
What is the InChIKey of (2S)-3-methyl-2-[[8-(5-methylfuran-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The InChIKey is LLJREHOWNIBILL-NRFANRHFSA-N. The full InChI is InChI=1S/C22H21NO6S/c1-12(2)21(22(24)25)23-30(26,27)15-6-7-16-17-10-14(18-8-4-13(3)28-18)5-9-19(17)29-20(16)11-15/h4-12,21,23H,1-3H3,(H,24,25)/t21-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[8-(5-methylfuran-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
(2S)-3-methyl-2-[[8-(5-methylfuran-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid has a molecular weight of 427.48 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[8-(5-methylfuran-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 25122902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).