(3R)-2-tert-butyl-6-cyclohexyl-3-[3-[[methyl(methylsulfonyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid

C21H37N3O5S — CID 69430898

IUPAC(3R)-2-tert-butyl-6-cyclohexyl-3-[3-[[methyl(methylsulfonyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
SMILESCN(Cc1noc([C@H](CCCC2CCCCC2)C(C(=O)O)C(C)(C)C)n1)S(C)(=O)=O
InChIInChI=1S/C21H37N3O5S/c1-21(2,3)18(20(25)26)16(13-9-12-15-10-7-6-8-11-15)19-22-17(23-29-19)14-24(4)30(5,27)28/h15-16,18H,6-14H2,1-5H3,(H,25,26)/t16-,18?/m1/s1
InChIKeyWCOWCHWJTKKNNQ-PYUWXLGESA-N
MW443.61 g/mol
LogP4.04
Rot. Bonds10

About (3R)-2-tert-butyl-6-cyclohexyl-3-[3-[[methyl(methylsulfonyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid

(3R)-2-tert-butyl-6-cyclohexyl-3-[3-[[methyl(methylsulfonyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid (PubChem CID 69430898) has the molecular formula C21H37N3O5S and a molecular weight of 443.61 g/mol. Its IUPAC name is (3R)-2-tert-butyl-6-cyclohexyl-3-[3-[[methyl(methylsulfonyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid.

Molecular Properties

Compound Name(3R)-2-tert-butyl-6-cyclohexyl-3-[3-[[methyl(methylsulfonyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
PubChem CID69430898
Molecular FormulaC21H37N3O5S
Molecular Weight443.61 g/mol
Exact Mass443.25
IUPAC Name(3R)-2-tert-butyl-6-cyclohexyl-3-[3-[[methyl(methylsulfonyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
SMILESCN(Cc1noc([C@H](CCCC2CCCCC2)C(C(=O)O)C(C)(C)C)n1)S(C)(=O)=O
InChIInChI=1S/C21H37N3O5S/c1-21(2,3)18(20(25)26)16(13-9-12-15-10-7-6-8-11-15)19-22-17(23-29-19)14-24(4)30(5,27)28/h15-16,18H,6-14H2,1-5H3,(H,25,26)/t16-,18?/m1/s1
InChIKeyWCOWCHWJTKKNNQ-PYUWXLGESA-N
XLogP4.04
TPSA113.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-tert-butyl-6-cyclohexyl-3-[3-[[methyl(methylsulfonyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid?
The IUPAC name of (3R)-2-tert-butyl-6-cyclohexyl-3-[3-[[methyl(methylsulfonyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid (CID 69430898) is (3R)-2-tert-butyl-6-cyclohexyl-3-[3-[[methyl(methylsulfonyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid.
What is the SMILES notation for (3R)-2-tert-butyl-6-cyclohexyl-3-[3-[[methyl(methylsulfonyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid?
The canonical SMILES for (3R)-2-tert-butyl-6-cyclohexyl-3-[3-[[methyl(methylsulfonyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid is CN(Cc1noc([C@H](CCCC2CCCCC2)C(C(=O)O)C(C)(C)C)n1)S(C)(=O)=O.
What is the InChIKey of (3R)-2-tert-butyl-6-cyclohexyl-3-[3-[[methyl(methylsulfonyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid?
The InChIKey is WCOWCHWJTKKNNQ-PYUWXLGESA-N. The full InChI is InChI=1S/C21H37N3O5S/c1-21(2,3)18(20(25)26)16(13-9-12-15-10-7-6-8-11-15)19-22-17(23-29-19)14-24(4)30(5,27)28/h15-16,18H,6-14H2,1-5H3,(H,25,26)/t16-,18?/m1/s1.
What are the key properties of (3R)-2-tert-butyl-6-cyclohexyl-3-[3-[[methyl(methylsulfonyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid?
(3R)-2-tert-butyl-6-cyclohexyl-3-[3-[[methyl(methylsulfonyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid has a molecular weight of 443.61 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-tert-butyl-6-cyclohexyl-3-[3-[[methyl(methylsulfonyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid is sourced from PubChem (CID 69430898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).