(2S)-2-methyl-N-[[(3R)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-methylsulfanylpropanamide

C15H27NO3S — CID 97338610

IUPAC(2S)-2-methyl-N-[[(3R)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-methylsulfanylpropanamide
SMILESCSC[C@@H](C)C(=O)NC[C@@H]1COC2(CCC(C)CC2)O1
InChIInChI=1S/C15H27NO3S/c1-11-4-6-15(7-5-11)18-9-13(19-15)8-16-14(17)12(2)10-20-3/h11-13H,4-10H2,1-3H3,(H,16,17)/t11?,12-,13-,15?/m1/s1
InChIKeyOFLHKZBSZGGLGX-DNCHLWJUSA-N
MW301.45 g/mol
LogP2.42
Rot. Bonds5

About (2S)-2-methyl-N-[[(3R)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-methylsulfanylpropanamide

(2S)-2-methyl-N-[[(3R)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-methylsulfanylpropanamide (PubChem CID 97338610) has the molecular formula C15H27NO3S and a molecular weight of 301.45 g/mol. Its IUPAC name is (2S)-2-methyl-N-[[(3R)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-methylsulfanylpropanamide.

Molecular Properties

Compound Name(2S)-2-methyl-N-[[(3R)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-methylsulfanylpropanamide
PubChem CID97338610
Molecular FormulaC15H27NO3S
Molecular Weight301.45 g/mol
Exact Mass301.17
IUPAC Name(2S)-2-methyl-N-[[(3R)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-methylsulfanylpropanamide
SMILESCSC[C@@H](C)C(=O)NC[C@@H]1COC2(CCC(C)CC2)O1
InChIInChI=1S/C15H27NO3S/c1-11-4-6-15(7-5-11)18-9-13(19-15)8-16-14(17)12(2)10-20-3/h11-13H,4-10H2,1-3H3,(H,16,17)/t11?,12-,13-,15?/m1/s1
InChIKeyOFLHKZBSZGGLGX-DNCHLWJUSA-N
XLogP2.42
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,2-difluoroethyl)-3-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]urea
CID 97338163
1-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-prop-2-enylurea
CID 97337864
3-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylcarbamoylamino]propanoic acid
CID 122009247
N,N-dimethyl-2-[[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]-(2-methylsulfanylethylamino)methylidene]amino]acetamide
CID 110036177
2-butoxy-N-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]acetamide
CID 97338626
1,2-dimethyl-3-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;hydroiodide
CID 86782621
4-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylcarbamoylamino]methyl]benzoic acid
CID 122009248
3-methyl-N-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-1,2-oxazole-5-carboxamide
CID 75446722
N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-propan-2-yloxamide
CID 7647064
1,5-dimethyl-N-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]pyrazole-4-carboxamide
CID 97338354
3-[1,4-dioxaspiro[4.4]nonan-3-ylmethylcarbamoyl(methyl)amino]-2-methylpropanoic acid
CID 122008899
(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methanamine
CID 55263052

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-N-[[(3R)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-methylsulfanylpropanamide?
The IUPAC name of (2S)-2-methyl-N-[[(3R)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-methylsulfanylpropanamide (CID 97338610) is (2S)-2-methyl-N-[[(3R)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-methylsulfanylpropanamide.
What is the SMILES notation for (2S)-2-methyl-N-[[(3R)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-methylsulfanylpropanamide?
The canonical SMILES for (2S)-2-methyl-N-[[(3R)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-methylsulfanylpropanamide is CSC[C@@H](C)C(=O)NC[C@@H]1COC2(CCC(C)CC2)O1.
What is the InChIKey of (2S)-2-methyl-N-[[(3R)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-methylsulfanylpropanamide?
The InChIKey is OFLHKZBSZGGLGX-DNCHLWJUSA-N. The full InChI is InChI=1S/C15H27NO3S/c1-11-4-6-15(7-5-11)18-9-13(19-15)8-16-14(17)12(2)10-20-3/h11-13H,4-10H2,1-3H3,(H,16,17)/t11?,12-,13-,15?/m1/s1.
What are the key properties of (2S)-2-methyl-N-[[(3R)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-methylsulfanylpropanamide?
(2S)-2-methyl-N-[[(3R)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-methylsulfanylpropanamide has a molecular weight of 301.45 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-N-[[(3R)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-methylsulfanylpropanamide is sourced from PubChem (CID 97338610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).