(2R)-2-[[7-[4-(hydroxymethyl)triazol-1-yl]dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid

C20H20N4O6S — CID 68936576

IUPAC(2R)-2-[[7-[4-(hydroxymethyl)triazol-1-yl]dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc2oc3cc(-n4cc(CO)nn4)ccc3c2c1)C(=O)O
InChIInChI=1S/C20H20N4O6S/c1-11(2)19(20(26)27)22-31(28,29)14-4-6-17-16(8-14)15-5-3-13(7-18(15)30-17)24-9-12(10-25)21-23-24/h3-9,11,19,22,25H,10H2,1-2H3,(H,26,27)/t19-/m1/s1
InChIKeyKHXBAISTIDKEBR-LJQANCHMSA-N
MW444.47 g/mol
LogP2.05
Rot. Bonds7

About (2R)-2-[[7-[4-(hydroxymethyl)triazol-1-yl]dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid

(2R)-2-[[7-[4-(hydroxymethyl)triazol-1-yl]dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 68936576) has the molecular formula C20H20N4O6S and a molecular weight of 444.47 g/mol. Its IUPAC name is (2R)-2-[[7-[4-(hydroxymethyl)triazol-1-yl]dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[7-[4-(hydroxymethyl)triazol-1-yl]dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid
PubChem CID68936576
Molecular FormulaC20H20N4O6S
Molecular Weight444.47 g/mol
Exact Mass444.11
IUPAC Name(2R)-2-[[7-[4-(hydroxymethyl)triazol-1-yl]dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc2oc3cc(-n4cc(CO)nn4)ccc3c2c1)C(=O)O
InChIInChI=1S/C20H20N4O6S/c1-11(2)19(20(26)27)22-31(28,29)14-4-6-17-16(8-14)15-5-3-13(7-18(15)30-17)24-9-12(10-25)21-23-24/h3-9,11,19,22,25H,10H2,1-2H3,(H,26,27)/t19-/m1/s1
InChIKeyKHXBAISTIDKEBR-LJQANCHMSA-N
XLogP2.05
TPSA147.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[[7-[4-(hydroxymethyl)triazol-1-yl]dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-3-methyl-2-[[7-(2-oxo-1,3-oxazolidin-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid
CID 68876685
(2S)-2-[[7-[4-[(dimethylamino)methyl]triazol-1-yl]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68939223
(2R)-3-methyl-2-[[7-(1-methylpyrazol-4-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid
CID 25121091
(2S)-3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 68937714
3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid
CID 68501704
(2R)-2-[[7-(2-cyclohexylethenyl)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid
CID 68506186
(2S)-3-methyl-2-[[8-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 57401026
(2S)-3-methyl-2-[[8-[4-(trifluoromethyl)phenyl]dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 59477298
2-[[8-(furan-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68501692
(2R)-3-methyl-2-[[7-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]dibenzofuran-2-yl]sulfonylamino]butanoic acid
CID 59477348
(2S)-3-methyl-2-[[7-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]dibenzofuran-2-yl]sulfonylamino]butanoic acid
CID 59477247
2-(dibenzofuran-2-ylsulfonylamino)-3-methylpentanoic acid
CID 22394556

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[7-[4-(hydroxymethyl)triazol-1-yl]dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[7-[4-(hydroxymethyl)triazol-1-yl]dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid (CID 68936576) is (2R)-2-[[7-[4-(hydroxymethyl)triazol-1-yl]dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[7-[4-(hydroxymethyl)triazol-1-yl]dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[7-[4-(hydroxymethyl)triazol-1-yl]dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@@H](NS(=O)(=O)c1ccc2oc3cc(-n4cc(CO)nn4)ccc3c2c1)C(=O)O.
What is the InChIKey of (2R)-2-[[7-[4-(hydroxymethyl)triazol-1-yl]dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is KHXBAISTIDKEBR-LJQANCHMSA-N. The full InChI is InChI=1S/C20H20N4O6S/c1-11(2)19(20(26)27)22-31(28,29)14-4-6-17-16(8-14)15-5-3-13(7-18(15)30-17)24-9-12(10-25)21-23-24/h3-9,11,19,22,25H,10H2,1-2H3,(H,26,27)/t19-/m1/s1.
What are the key properties of (2R)-2-[[7-[4-(hydroxymethyl)triazol-1-yl]dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[[7-[4-(hydroxymethyl)triazol-1-yl]dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 444.47 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[7-[4-(hydroxymethyl)triazol-1-yl]dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 68936576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).