(3R)-6-(1-tert-butylcyclohexyl)-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid

C22H39N3O3 — CID 69430998

IUPAC(3R)-6-(1-tert-butylcyclohexyl)-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid
SMILESCCCNCc1noc([C@H](CCCC2(C(C)(C)C)CCCCC2)CC(=O)O)n1
InChIInChI=1S/C22H39N3O3/c1-5-14-23-16-18-24-20(28-25-18)17(15-19(26)27)10-9-13-22(21(2,3)4)11-7-6-8-12-22/h17,23H,5-16H2,1-4H3,(H,26,27)/t17-/m1/s1
InChIKeyLUQXLUCYOUNEBF-QGZVFWFLSA-N
MW393.57 g/mol
LogP5.29
Rot. Bonds11

About (3R)-6-(1-tert-butylcyclohexyl)-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid

(3R)-6-(1-tert-butylcyclohexyl)-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid (PubChem CID 69430998) has the molecular formula C22H39N3O3 and a molecular weight of 393.57 g/mol. Its IUPAC name is (3R)-6-(1-tert-butylcyclohexyl)-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid.

Molecular Properties

Compound Name(3R)-6-(1-tert-butylcyclohexyl)-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid
PubChem CID69430998
Molecular FormulaC22H39N3O3
Molecular Weight393.57 g/mol
Exact Mass393.30
IUPAC Name(3R)-6-(1-tert-butylcyclohexyl)-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid
SMILESCCCNCc1noc([C@H](CCCC2(C(C)(C)C)CCCCC2)CC(=O)O)n1
InChIInChI=1S/C22H39N3O3/c1-5-14-23-16-18-24-20(28-25-18)17(15-19(26)27)10-9-13-22(21(2,3)4)11-7-6-8-12-22/h17,23H,5-16H2,1-4H3,(H,26,27)/t17-/m1/s1
InChIKeyLUQXLUCYOUNEBF-QGZVFWFLSA-N
XLogP5.29
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.57
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-(1-tert-butylcyclohexyl)-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid?
The IUPAC name of (3R)-6-(1-tert-butylcyclohexyl)-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid (CID 69430998) is (3R)-6-(1-tert-butylcyclohexyl)-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid.
What is the SMILES notation for (3R)-6-(1-tert-butylcyclohexyl)-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid?
The canonical SMILES for (3R)-6-(1-tert-butylcyclohexyl)-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid is CCCNCc1noc([C@H](CCCC2(C(C)(C)C)CCCCC2)CC(=O)O)n1.
What is the InChIKey of (3R)-6-(1-tert-butylcyclohexyl)-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid?
The InChIKey is LUQXLUCYOUNEBF-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H39N3O3/c1-5-14-23-16-18-24-20(28-25-18)17(15-19(26)27)10-9-13-22(21(2,3)4)11-7-6-8-12-22/h17,23H,5-16H2,1-4H3,(H,26,27)/t17-/m1/s1.
What are the key properties of (3R)-6-(1-tert-butylcyclohexyl)-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid?
(3R)-6-(1-tert-butylcyclohexyl)-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid has a molecular weight of 393.57 g/mol, XLogP of 5.29, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-(1-tert-butylcyclohexyl)-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid is sourced from PubChem (CID 69430998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).