(2S)-2-amino-1-(3-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one

C11H22N2O2S — CID 102957113

IUPAC(2S)-2-amino-1-(3-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCC(C)C(O)C1
InChIInChI=1S/C11H22N2O2S/c1-8-3-5-13(7-10(8)14)11(15)9(12)4-6-16-2/h8-10,14H,3-7,12H2,1-2H3/t8?,9-,10?/m0/s1
InChIKeyAXZWTKGSCNQHKE-KYHHOPLUSA-N
MW246.38 g/mol
LogP0.30
Rot. Bonds4

About (2S)-2-amino-1-(3-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one

(2S)-2-amino-1-(3-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one (PubChem CID 102957113) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is (2S)-2-amino-1-(3-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(3-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
PubChem CID102957113
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name(2S)-2-amino-1-(3-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCC(C)C(O)C1
InChIInChI=1S/C11H22N2O2S/c1-8-3-5-13(7-10(8)14)11(15)9(12)4-6-16-2/h8-10,14H,3-7,12H2,1-2H3/t8?,9-,10?/m0/s1
InChIKeyAXZWTKGSCNQHKE-KYHHOPLUSA-N
XLogP0.30
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 106668824
(2S)-2-amino-1-(3-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 61148925
2-amino-1-(3-hydroxy-4-methylpiperidin-1-yl)-4-methylpentan-1-one
CID 102957127
(2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 103532899
2-amino-1-(3-hydroxy-4-methylpiperidin-1-yl)pent-4-en-1-one
CID 102957240
(2R)-2-amino-1-(4-methoxypiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 104906949
(2S)-2-amino-1-[3-(2-methylpropyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
CID 119322616
2-amino-1-(3-hydroxy-4-methylpiperidin-1-yl)-3-methylbutan-1-one
CID 102957109
(2S)-2-amino-4-methylsulfanyl-1-[(1S,6R)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]butan-1-one
CID 124687908
(2R)-2-[(3-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 102961918
(2S)-2-amino-1-[4-(4-methylcyclohexyl)oxypiperidin-1-yl]-4-methylsulfanylbutan-1-one
CID 119321396
(3S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid
CID 81125404

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(3-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-(3-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one (CID 102957113) is (2S)-2-amino-1-(3-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(3-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-(3-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one is CSCC[C@H](N)C(=O)N1CCC(C)C(O)C1.
What is the InChIKey of (2S)-2-amino-1-(3-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one?
The InChIKey is AXZWTKGSCNQHKE-KYHHOPLUSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-8-3-5-13(7-10(8)14)11(15)9(12)4-6-16-2/h8-10,14H,3-7,12H2,1-2H3/t8?,9-,10?/m0/s1.
What are the key properties of (2S)-2-amino-1-(3-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one?
(2S)-2-amino-1-(3-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one has a molecular weight of 246.38 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(3-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 102957113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).