(2S)-2-amino-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-methylsulfanylbutan-1-one

C11H22N2O2S — CID 91636201

IUPAC(2S)-2-amino-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C11H22N2O2S/c1-8-6-13(7-9(2)15-8)11(14)10(12)4-5-16-3/h8-10H,4-7,12H2,1-3H3/t8-,9+,10-/m0/s1
InChIKeyHQYGPUWMVVIVGL-AEJSXWLSSA-N
MW246.38 g/mol
LogP0.70
Rot. Bonds4

About (2S)-2-amino-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-methylsulfanylbutan-1-one

(2S)-2-amino-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-methylsulfanylbutan-1-one (PubChem CID 91636201) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-methylsulfanylbutan-1-one
PubChem CID91636201
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name(2S)-2-amino-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C11H22N2O2S/c1-8-6-13(7-9(2)15-8)11(14)10(12)4-5-16-3/h8-10H,4-7,12H2,1-3H3/t8-,9+,10-/m0/s1
InChIKeyHQYGPUWMVVIVGL-AEJSXWLSSA-N
XLogP0.70
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-methylsulfanylbutan-1-one with MolForge

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Related Compounds

(2S)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 106668824
2-amino-1-(2,6-dimethylmorpholin-4-yl)pentan-1-one
CID 43649994
2-amino-1-(2,6-dimethylmorpholin-4-yl)pentan-1-one;hydrochloride
CID 119261693
(2S)-2-amino-1-(3-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 61148925
(2S)-2-amino-1-(3-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 102957113
(2R)-2-amino-1-(2,5-dimethylmorpholin-4-yl)-4-methylsulfanylbutan-1-one
CID 104906985
(2S)-2-amino-N-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-methylsulfanylbutanamide
CID 119300782
(2R)-2-amino-1-(4-methoxypiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 104906949
(2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 103532899
(2S)-2-amino-1-[4-(4-methylcyclohexyl)oxypiperidin-1-yl]-4-methylsulfanylbutan-1-one
CID 119321396
(2S)-2-amino-1-(2,6-dimethylmorpholin-4-yl)-3-phenylpropan-1-one
CID 61148531
3-amino-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropan-1-one
CID 104958278

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-methylsulfanylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-methylsulfanylbutan-1-one (CID 91636201) is (2S)-2-amino-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-methylsulfanylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-methylsulfanylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-methylsulfanylbutan-1-one is CSCC[C@H](N)C(=O)N1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of (2S)-2-amino-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-methylsulfanylbutan-1-one?
The InChIKey is HQYGPUWMVVIVGL-AEJSXWLSSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-8-6-13(7-9(2)15-8)11(14)10(12)4-5-16-3/h8-10H,4-7,12H2,1-3H3/t8-,9+,10-/m0/s1.
What are the key properties of (2S)-2-amino-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-methylsulfanylbutan-1-one?
(2S)-2-amino-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-methylsulfanylbutan-1-one has a molecular weight of 246.38 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 91636201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).