5,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-4-oxo-N-(2-sulfanylethyl)hexanamide

C14H27NO3S — CID 130466649

IUPAC5,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-4-oxo-N-(2-sulfanylethyl)hexanamide
SMILESCC(C)(C)OC(CC(=O)C(C)(C)C)C(=O)NCCS
InChIInChI=1S/C14H27NO3S/c1-13(2,3)11(16)9-10(18-14(4,5)6)12(17)15-7-8-19/h10,19H,7-9H2,1-6H3,(H,15,17)
InChIKeyOSHLKZOSEXTYHA-UHFFFAOYSA-N
MW289.44 g/mol
LogP2.22
Rot. Bonds6

About 5,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-4-oxo-N-(2-sulfanylethyl)hexanamide

5,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-4-oxo-N-(2-sulfanylethyl)hexanamide (PubChem CID 130466649) has the molecular formula C14H27NO3S and a molecular weight of 289.44 g/mol. Its IUPAC name is 5,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-4-oxo-N-(2-sulfanylethyl)hexanamide.

Molecular Properties

Compound Name5,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-4-oxo-N-(2-sulfanylethyl)hexanamide
PubChem CID130466649
Molecular FormulaC14H27NO3S
Molecular Weight289.44 g/mol
Exact Mass289.17
IUPAC Name5,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-4-oxo-N-(2-sulfanylethyl)hexanamide
SMILESCC(C)(C)OC(CC(=O)C(C)(C)C)C(=O)NCCS
InChIInChI=1S/C14H27NO3S/c1-13(2,3)11(16)9-10(18-14(4,5)6)12(17)15-7-8-19/h10,19H,7-9H2,1-6H3,(H,15,17)
InChIKeyOSHLKZOSEXTYHA-UHFFFAOYSA-N
XLogP2.22
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]-4-oxohexanamide
CID 130466648
2-methoxy-4-oxo-N-(2-sulfanylethyl)pentanamide
CID 130471925
3-[2-[[5,5-Dimethyl-2-[(2-methylpropan-2-yl)oxy]-4-oxohexanoyl]amino]ethyldisulfanyl]propanoic acid
CID 132179733
N-[2-[[3-(tert-butylamino)-3-oxopropyl]disulfanyl]ethyl]-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-4-oxohexanamide
CID 132179734
3-[2-[(5,5-Dimethyl-4-oxo-2-propan-2-yloxyhexanoyl)amino]ethyldisulfanyl]propanoic acid
CID 132186174
3-cyclopropyl-2-ethoxy-N-(1-sulfanylethyl)propanamide
CID 164064211

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-4-oxo-N-(2-sulfanylethyl)hexanamide?
The IUPAC name of 5,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-4-oxo-N-(2-sulfanylethyl)hexanamide (CID 130466649) is 5,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-4-oxo-N-(2-sulfanylethyl)hexanamide.
What is the SMILES notation for 5,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-4-oxo-N-(2-sulfanylethyl)hexanamide?
The canonical SMILES for 5,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-4-oxo-N-(2-sulfanylethyl)hexanamide is CC(C)(C)OC(CC(=O)C(C)(C)C)C(=O)NCCS.
What is the InChIKey of 5,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-4-oxo-N-(2-sulfanylethyl)hexanamide?
The InChIKey is OSHLKZOSEXTYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3S/c1-13(2,3)11(16)9-10(18-14(4,5)6)12(17)15-7-8-19/h10,19H,7-9H2,1-6H3,(H,15,17).
What are the key properties of 5,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-4-oxo-N-(2-sulfanylethyl)hexanamide?
5,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-4-oxo-N-(2-sulfanylethyl)hexanamide has a molecular weight of 289.44 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-4-oxo-N-(2-sulfanylethyl)hexanamide is sourced from PubChem (CID 130466649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).