(2S)-2-amino-1-[3-(2-hydroxyethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one

C12H24N2O2S — CID 103950968

IUPAC(2S)-2-amino-1-[3-(2-hydroxyethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCCC(CCO)C1
InChIInChI=1S/C12H24N2O2S/c1-17-8-5-11(13)12(16)14-6-2-3-10(9-14)4-7-15/h10-11,15H,2-9,13H2,1H3/t10?,11-/m0/s1
InChIKeyNITWOMSAOAZREI-DTIOYNMSSA-N
MW260.40 g/mol
LogP0.69
Rot. Bonds6

About (2S)-2-amino-1-[3-(2-hydroxyethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one

(2S)-2-amino-1-[3-(2-hydroxyethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one (PubChem CID 103950968) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is (2S)-2-amino-1-[3-(2-hydroxyethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[3-(2-hydroxyethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one
PubChem CID103950968
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Name(2S)-2-amino-1-[3-(2-hydroxyethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCCC(CCO)C1
InChIInChI=1S/C12H24N2O2S/c1-17-8-5-11(13)12(16)14-6-2-3-10(9-14)4-7-15/h10-11,15H,2-9,13H2,1H3/t10?,11-/m0/s1
InChIKeyNITWOMSAOAZREI-DTIOYNMSSA-N
XLogP0.69
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-1-(3-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 61148925
2-amino-1-[3-(2-hydroxyethyl)piperidin-1-yl]-4-methylsulfonylbutan-1-one
CID 103950960
(3S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid
CID 81125404
1-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid
CID 104907990
(2R)-2-amino-4-methylsulfanyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one
CID 104908549
2-amino-1-(3-propylpiperidin-1-yl)pentan-1-one;hydrochloride
CID 119337251
(2S)-2-amino-1-[3-(2-methylpropyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
CID 119322616
6-amino-1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-methylheptan-1-one
CID 107217037
(2S)-2-amino-1-[(3S)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one
CID 124594397
(2S)-2-amino-4-methylsulfanyl-1-(3-propoxypiperidin-1-yl)butan-1-one
CID 61169174
4-[3-(2-hydroxyethyl)piperidin-1-yl]-2,3-dimethyl-4-oxobutanoic acid
CID 107214215
(2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 103532899

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[3-(2-hydroxyethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[3-(2-hydroxyethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one (CID 103950968) is (2S)-2-amino-1-[3-(2-hydroxyethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[3-(2-hydroxyethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[3-(2-hydroxyethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one is CSCC[C@H](N)C(=O)N1CCCC(CCO)C1.
What is the InChIKey of (2S)-2-amino-1-[3-(2-hydroxyethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one?
The InChIKey is NITWOMSAOAZREI-DTIOYNMSSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-17-8-5-11(13)12(16)14-6-2-3-10(9-14)4-7-15/h10-11,15H,2-9,13H2,1H3/t10?,11-/m0/s1.
What are the key properties of (2S)-2-amino-1-[3-(2-hydroxyethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one?
(2S)-2-amino-1-[3-(2-hydroxyethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one has a molecular weight of 260.40 g/mol, XLogP of 0.69, 6 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-(2-hydroxyethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 103950968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).