6-(2-aminoethyl)-1-tert-butylsulfonyl-7-methyloctan-3-one

C15H31NO3S — CID 106736499

IUPAC6-(2-aminoethyl)-1-tert-butylsulfonyl-7-methyloctan-3-one
SMILESCC(C)C(CCN)CCC(=O)CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C15H31NO3S/c1-12(2)13(8-10-16)6-7-14(17)9-11-20(18,19)15(3,4)5/h12-13H,6-11,16H2,1-5H3
InChIKeyLKDVLGTXLLDIJE-UHFFFAOYSA-N
MW305.48 g/mol
LogP2.56
Rot. Bonds9

About 6-(2-aminoethyl)-1-tert-butylsulfonyl-7-methyloctan-3-one

6-(2-aminoethyl)-1-tert-butylsulfonyl-7-methyloctan-3-one (PubChem CID 106736499) has the molecular formula C15H31NO3S and a molecular weight of 305.48 g/mol. Its IUPAC name is 6-(2-aminoethyl)-1-tert-butylsulfonyl-7-methyloctan-3-one.

Molecular Properties

Compound Name6-(2-aminoethyl)-1-tert-butylsulfonyl-7-methyloctan-3-one
PubChem CID106736499
Molecular FormulaC15H31NO3S
Molecular Weight305.48 g/mol
Exact Mass305.20
IUPAC Name6-(2-aminoethyl)-1-tert-butylsulfonyl-7-methyloctan-3-one
SMILESCC(C)C(CCN)CCC(=O)CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C15H31NO3S/c1-12(2)13(8-10-16)6-7-14(17)9-11-20(18,19)15(3,4)5/h12-13H,6-11,16H2,1-5H3
InChIKeyLKDVLGTXLLDIJE-UHFFFAOYSA-N
XLogP2.56
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.48
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-(2-aminoethyl)-1-tert-butylsulfonyl-7-methyloctan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethyl)-1-tert-butylsulfonyl-7-methyloctan-3-one?
The IUPAC name of 6-(2-aminoethyl)-1-tert-butylsulfonyl-7-methyloctan-3-one (CID 106736499) is 6-(2-aminoethyl)-1-tert-butylsulfonyl-7-methyloctan-3-one.
What is the SMILES notation for 6-(2-aminoethyl)-1-tert-butylsulfonyl-7-methyloctan-3-one?
The canonical SMILES for 6-(2-aminoethyl)-1-tert-butylsulfonyl-7-methyloctan-3-one is CC(C)C(CCN)CCC(=O)CCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 6-(2-aminoethyl)-1-tert-butylsulfonyl-7-methyloctan-3-one?
The InChIKey is LKDVLGTXLLDIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO3S/c1-12(2)13(8-10-16)6-7-14(17)9-11-20(18,19)15(3,4)5/h12-13H,6-11,16H2,1-5H3.
What are the key properties of 6-(2-aminoethyl)-1-tert-butylsulfonyl-7-methyloctan-3-one?
6-(2-aminoethyl)-1-tert-butylsulfonyl-7-methyloctan-3-one has a molecular weight of 305.48 g/mol, XLogP of 2.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethyl)-1-tert-butylsulfonyl-7-methyloctan-3-one is sourced from PubChem (CID 106736499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).