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

C11H22N2OS — CID 61148925

IUPAC(2S)-2-amino-1-(3-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCCC(C)C1
InChIInChI=1S/C11H22N2OS/c1-9-4-3-6-13(8-9)11(14)10(12)5-7-15-2/h9-10H,3-8,12H2,1-2H3/t9?,10-/m0/s1
InChIKeySBQDBDHESJQRNU-AXDSSHIGSA-N
MW230.38 g/mol
LogP1.33
Rot. Bonds4

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

(2S)-2-amino-1-(3-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one (PubChem CID 61148925) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is (2S)-2-amino-1-(3-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(3-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
PubChem CID61148925
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Name(2S)-2-amino-1-(3-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCCC(C)C1
InChIInChI=1S/C11H22N2OS/c1-9-4-3-6-13(8-9)11(14)10(12)5-7-15-2/h9-10H,3-8,12H2,1-2H3/t9?,10-/m0/s1
InChIKeySBQDBDHESJQRNU-AXDSSHIGSA-N
XLogP1.33
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid
CID 104907990
(3S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid
CID 81125404
2-amino-1-(3-methylpiperidin-1-yl)pentan-1-one
CID 43649995
(2S)-2-amino-1-[3-(2-hydroxyethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one
CID 103950968
(2R)-2-amino-4-methylsulfanyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one
CID 104908549
(2S)-2-amino-1-(3-methylpiperidin-1-yl)butan-1-one
CID 79025192
(2S)-2-amino-1-(3-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 102957113
(2S)-2-amino-4-methylsulfanyl-1-(3-propoxypiperidin-1-yl)butan-1-one
CID 61169174
(2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 103532899
(2S)-2-amino-1-[3-(2-methylpropyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
CID 119322616
(2R)-2-amino-1-(2,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 104908334
(2S)-2-amino-1-[4-(4-methylcyclohexyl)oxypiperidin-1-yl]-4-methylsulfanylbutan-1-one
CID 119321396

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(3-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-(3-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one (CID 61148925) is (2S)-2-amino-1-(3-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(3-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-(3-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one is CSCC[C@H](N)C(=O)N1CCCC(C)C1.
What is the InChIKey of (2S)-2-amino-1-(3-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one?
The InChIKey is SBQDBDHESJQRNU-AXDSSHIGSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-9-4-3-6-13(8-9)11(14)10(12)5-7-15-2/h9-10H,3-8,12H2,1-2H3/t9?,10-/m0/s1.
What are the key properties of (2S)-2-amino-1-(3-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one?
(2S)-2-amino-1-(3-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one has a molecular weight of 230.38 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(3-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 61148925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).