(2S)-3-methyl-2-[[8-(2,2,2-trifluoroethylsulfonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid

C19H19F3N2O7S2 — CID 25263232

IUPAC(2S)-3-methyl-2-[[8-(2,2,2-trifluoroethylsulfonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NS(=O)(=O)CC(F)(F)F)cc12)C(=O)O
InChIInChI=1S/C19H19F3N2O7S2/c1-10(2)17(18(25)26)24-33(29,30)12-4-5-13-14-7-11(3-6-15(14)31-16(13)8-12)23-32(27,28)9-19(20,21)22/h3-8,10,17,23-24H,9H2,1-2H3,(H,25,26)/t17-/m0/s1
InChIKeyRBTRVKIWYJFOJW-KRWDZBQOSA-N
MW508.50 g/mol
LogP3.28
Rot. Bonds8

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

(2S)-3-methyl-2-[[8-(2,2,2-trifluoroethylsulfonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid (PubChem CID 25263232) has the molecular formula C19H19F3N2O7S2 and a molecular weight of 508.50 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[8-(2,2,2-trifluoroethylsulfonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[8-(2,2,2-trifluoroethylsulfonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid
PubChem CID25263232
Molecular FormulaC19H19F3N2O7S2
Molecular Weight508.50 g/mol
Exact Mass508.06
IUPAC Name(2S)-3-methyl-2-[[8-(2,2,2-trifluoroethylsulfonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NS(=O)(=O)CC(F)(F)F)cc12)C(=O)O
InChIInChI=1S/C19H19F3N2O7S2/c1-10(2)17(18(25)26)24-33(29,30)12-4-5-13-14-7-11(3-6-15(14)31-16(13)8-12)23-32(27,28)9-19(20,21)22/h3-8,10,17,23-24H,9H2,1-2H3,(H,25,26)/t17-/m0/s1
InChIKeyRBTRVKIWYJFOJW-KRWDZBQOSA-N
XLogP3.28
TPSA142.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[8-(2,2,2-trifluoroethylsulfonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[8-(2,2,2-trifluoroethylsulfonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid (CID 25263232) is (2S)-3-methyl-2-[[8-(2,2,2-trifluoroethylsulfonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[8-(2,2,2-trifluoroethylsulfonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[8-(2,2,2-trifluoroethylsulfonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NS(=O)(=O)CC(F)(F)F)cc12)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[8-(2,2,2-trifluoroethylsulfonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The InChIKey is RBTRVKIWYJFOJW-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19F3N2O7S2/c1-10(2)17(18(25)26)24-33(29,30)12-4-5-13-14-7-11(3-6-15(14)31-16(13)8-12)23-32(27,28)9-19(20,21)22/h3-8,10,17,23-24H,9H2,1-2H3,(H,25,26)/t17-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[8-(2,2,2-trifluoroethylsulfonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
(2S)-3-methyl-2-[[8-(2,2,2-trifluoroethylsulfonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid has a molecular weight of 508.50 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[8-(2,2,2-trifluoroethylsulfonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 25263232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).