(3R)-6-cyclohexyl-3-[3-[(propan-2-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid

C18H31N3O5S — CID 16748572

IUPAC(3R)-6-cyclohexyl-3-[3-[(propan-2-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
SMILESCC(C)S(=O)(=O)NCc1noc(C(CCCC2CCCCC2)CC(=O)O)n1
InChIInChI=1S/C18H31N3O5S/c1-13(2)27(24,25)19-12-16-20-18(26-21-16)15(11-17(22)23)10-6-9-14-7-4-3-5-8-14/h13-15,19H,3-12H2,1-2H3,(H,22,23)
InChIKeyQSMYFAJOGYXSHU-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.21
Rot. Bonds11

About (3R)-6-cyclohexyl-3-[3-[(propan-2-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid

(3R)-6-cyclohexyl-3-[3-[(propan-2-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid (PubChem CID 16748572) has the molecular formula C18H31N3O5S and a molecular weight of 401.53 g/mol. Its IUPAC name is (3R)-6-cyclohexyl-3-[3-[(propan-2-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid.

Molecular Properties

Compound Name(3R)-6-cyclohexyl-3-[3-[(propan-2-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
PubChem CID16748572
Molecular FormulaC18H31N3O5S
Molecular Weight401.53 g/mol
Exact Mass401.20
IUPAC Name(3R)-6-cyclohexyl-3-[3-[(propan-2-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
SMILESCC(C)S(=O)(=O)NCc1noc(C(CCCC2CCCCC2)CC(=O)O)n1
InChIInChI=1S/C18H31N3O5S/c1-13(2)27(24,25)19-12-16-20-18(26-21-16)15(11-17(22)23)10-6-9-14-7-4-3-5-8-14/h13-15,19H,3-12H2,1-2H3,(H,22,23)
InChIKeyQSMYFAJOGYXSHU-UHFFFAOYSA-N
XLogP3.21
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-cyclohexyl-3-[3-[(propan-2-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid?
The IUPAC name of (3R)-6-cyclohexyl-3-[3-[(propan-2-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid (CID 16748572) is (3R)-6-cyclohexyl-3-[3-[(propan-2-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid.
What is the SMILES notation for (3R)-6-cyclohexyl-3-[3-[(propan-2-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid?
The canonical SMILES for (3R)-6-cyclohexyl-3-[3-[(propan-2-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid is CC(C)S(=O)(=O)NCc1noc(C(CCCC2CCCCC2)CC(=O)O)n1.
What is the InChIKey of (3R)-6-cyclohexyl-3-[3-[(propan-2-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid?
The InChIKey is QSMYFAJOGYXSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O5S/c1-13(2)27(24,25)19-12-16-20-18(26-21-16)15(11-17(22)23)10-6-9-14-7-4-3-5-8-14/h13-15,19H,3-12H2,1-2H3,(H,22,23).
What are the key properties of (3R)-6-cyclohexyl-3-[3-[(propan-2-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid?
(3R)-6-cyclohexyl-3-[3-[(propan-2-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid has a molecular weight of 401.53 g/mol, XLogP of 3.21, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-cyclohexyl-3-[3-[(propan-2-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid is sourced from PubChem (CID 16748572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).