(2S)-3-methyl-2-[[8-(2-thiophen-2-ylethylcarbamoylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid

C24H25N3O6S2 — CID 25067178

IUPAC(2S)-3-methyl-2-[[8-(2-thiophen-2-ylethylcarbamoylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NC(=O)NCCc3cccs3)cc12)C(=O)O
InChIInChI=1S/C24H25N3O6S2/c1-14(2)22(23(28)29)27-35(31,32)17-6-7-18-19-12-15(5-8-20(19)33-21(18)13-17)26-24(30)25-10-9-16-4-3-11-34-16/h3-8,11-14,22,27H,9-10H2,1-2H3,(H,28,29)(H2,25,26,30)/t22-/m0/s1
InChIKeyLIBJLMBRYDKFLR-QFIPXVFZSA-N
MW515.61 g/mol
LogP4.40
Rot. Bonds9

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

(2S)-3-methyl-2-[[8-(2-thiophen-2-ylethylcarbamoylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid (PubChem CID 25067178) has the molecular formula C24H25N3O6S2 and a molecular weight of 515.61 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[8-(2-thiophen-2-ylethylcarbamoylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[8-(2-thiophen-2-ylethylcarbamoylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid
PubChem CID25067178
Molecular FormulaC24H25N3O6S2
Molecular Weight515.61 g/mol
Exact Mass515.12
IUPAC Name(2S)-3-methyl-2-[[8-(2-thiophen-2-ylethylcarbamoylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NC(=O)NCCc3cccs3)cc12)C(=O)O
InChIInChI=1S/C24H25N3O6S2/c1-14(2)22(23(28)29)27-35(31,32)17-6-7-18-19-12-15(5-8-20(19)33-21(18)13-17)26-24(30)25-10-9-16-4-3-11-34-16/h3-8,11-14,22,27H,9-10H2,1-2H3,(H,28,29)(H2,25,26,30)/t22-/m0/s1
InChIKeyLIBJLMBRYDKFLR-QFIPXVFZSA-N
XLogP4.40
TPSA137.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[8-(2-thiophen-2-ylethylcarbamoylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[8-(2-thiophen-2-ylethylcarbamoylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid (CID 25067178) is (2S)-3-methyl-2-[[8-(2-thiophen-2-ylethylcarbamoylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[8-(2-thiophen-2-ylethylcarbamoylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[8-(2-thiophen-2-ylethylcarbamoylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NC(=O)NCCc3cccs3)cc12)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[8-(2-thiophen-2-ylethylcarbamoylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The InChIKey is LIBJLMBRYDKFLR-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H25N3O6S2/c1-14(2)22(23(28)29)27-35(31,32)17-6-7-18-19-12-15(5-8-20(19)33-21(18)13-17)26-24(30)25-10-9-16-4-3-11-34-16/h3-8,11-14,22,27H,9-10H2,1-2H3,(H,28,29)(H2,25,26,30)/t22-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[8-(2-thiophen-2-ylethylcarbamoylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
(2S)-3-methyl-2-[[8-(2-thiophen-2-ylethylcarbamoylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid has a molecular weight of 515.61 g/mol, XLogP of 4.40, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[8-(2-thiophen-2-ylethylcarbamoylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 25067178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).