(2S)-2-[[8-[1-(2-fluoroethyl)triazol-4-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid

C21H21FN4O5S — CID 155526020

IUPAC(2S)-2-[[8-[1-(2-fluoroethyl)triazol-4-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3cn(CCF)nn3)cc12)C(=O)O
InChIInChI=1S/C21H21FN4O5S/c1-12(2)20(21(27)28)24-32(29,30)14-4-5-15-16-9-13(3-6-18(16)31-19(15)10-14)17-11-26(8-7-22)25-23-17/h3-6,9-12,20,24H,7-8H2,1-2H3,(H,27,28)/t20-/m0/s1
InChIKeyGGAMYTYPNLKUTC-FQEVSTJZSA-N
MW460.49 g/mol
LogP3.20
Rot. Bonds8

About (2S)-2-[[8-[1-(2-fluoroethyl)triazol-4-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid

(2S)-2-[[8-[1-(2-fluoroethyl)triazol-4-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 155526020) has the molecular formula C21H21FN4O5S and a molecular weight of 460.49 g/mol. Its IUPAC name is (2S)-2-[[8-[1-(2-fluoroethyl)triazol-4-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[8-[1-(2-fluoroethyl)triazol-4-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
PubChem CID155526020
Molecular FormulaC21H21FN4O5S
Molecular Weight460.49 g/mol
Exact Mass460.12
IUPAC Name(2S)-2-[[8-[1-(2-fluoroethyl)triazol-4-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3cn(CCF)nn3)cc12)C(=O)O
InChIInChI=1S/C21H21FN4O5S/c1-12(2)20(21(27)28)24-32(29,30)14-4-5-15-16-9-13(3-6-18(16)31-19(15)10-14)17-11-26(8-7-22)25-23-17/h3-6,9-12,20,24H,7-8H2,1-2H3,(H,27,28)/t20-/m0/s1
InChIKeyGGAMYTYPNLKUTC-FQEVSTJZSA-N
XLogP3.20
TPSA127.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[8-[1-(2-fluoroethyl)triazol-4-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[8-[1-(2-fluoroethyl)triazol-4-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid (CID 155526020) is (2S)-2-[[8-[1-(2-fluoroethyl)triazol-4-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[8-[1-(2-fluoroethyl)triazol-4-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[8-[1-(2-fluoroethyl)triazol-4-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3cn(CCF)nn3)cc12)C(=O)O.
What is the InChIKey of (2S)-2-[[8-[1-(2-fluoroethyl)triazol-4-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is GGAMYTYPNLKUTC-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H21FN4O5S/c1-12(2)20(21(27)28)24-32(29,30)14-4-5-15-16-9-13(3-6-18(16)31-19(15)10-14)17-11-26(8-7-22)25-23-17/h3-6,9-12,20,24H,7-8H2,1-2H3,(H,27,28)/t20-/m0/s1.
What are the key properties of (2S)-2-[[8-[1-(2-fluoroethyl)triazol-4-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[[8-[1-(2-fluoroethyl)triazol-4-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 460.49 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[8-[1-(2-fluoroethyl)triazol-4-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 155526020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).