2-amino-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfonylbutan-1-one

C14H26N2O3S — CID 114459944

IUPAC2-amino-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfonylbutan-1-one
SMILESCC(C)(C)C1=CCN(C(=O)C(N)CCS(C)(=O)=O)CC1
InChIInChI=1S/C14H26N2O3S/c1-14(2,3)11-5-8-16(9-6-11)13(17)12(15)7-10-20(4,18)19/h5,12H,6-10,15H2,1-4H3
InChIKeyHCCYJDDBHSKZBB-UHFFFAOYSA-N
MW302.44 g/mol
LogP0.95
Rot. Bonds4

About 2-amino-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfonylbutan-1-one

2-amino-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfonylbutan-1-one (PubChem CID 114459944) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-amino-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfonylbutan-1-one
PubChem CID114459944
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Name2-amino-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfonylbutan-1-one
SMILESCC(C)(C)C1=CCN(C(=O)C(N)CCS(C)(=O)=O)CC1
InChIInChI=1S/C14H26N2O3S/c1-14(2,3)11-5-8-16(9-6-11)13(17)12(15)7-10-20(4,18)19/h5,12H,6-10,15H2,1-4H3
InChIKeyHCCYJDDBHSKZBB-UHFFFAOYSA-N
XLogP0.95
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfonylbutan-1-one?
The IUPAC name of 2-amino-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfonylbutan-1-one (CID 114459944) is 2-amino-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 2-amino-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfonylbutan-1-one?
The canonical SMILES for 2-amino-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfonylbutan-1-one is CC(C)(C)C1=CCN(C(=O)C(N)CCS(C)(=O)=O)CC1.
What is the InChIKey of 2-amino-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfonylbutan-1-one?
The InChIKey is HCCYJDDBHSKZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-14(2,3)11-5-8-16(9-6-11)13(17)12(15)7-10-20(4,18)19/h5,12H,6-10,15H2,1-4H3.
What are the key properties of 2-amino-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfonylbutan-1-one?
2-amino-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfonylbutan-1-one has a molecular weight of 302.44 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 114459944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).