(2S)-2-amino-4-methylsulfanyl-1-(3-propoxypiperidin-1-yl)butan-1-one

C13H26N2O2S — CID 61169174

IUPAC(2S)-2-amino-4-methylsulfanyl-1-(3-propoxypiperidin-1-yl)butan-1-one
SMILESCCCOC1CCCN(C(=O)[C@@H](N)CCSC)C1
InChIInChI=1S/C13H26N2O2S/c1-3-8-17-11-5-4-7-15(10-11)13(16)12(14)6-9-18-2/h11-12H,3-10,14H2,1-2H3/t11?,12-/m0/s1
InChIKeyLDUXWYFXXSPPFX-KIYNQFGBSA-N
MW274.43 g/mol
LogP1.48
Rot. Bonds7

About (2S)-2-amino-4-methylsulfanyl-1-(3-propoxypiperidin-1-yl)butan-1-one

(2S)-2-amino-4-methylsulfanyl-1-(3-propoxypiperidin-1-yl)butan-1-one (PubChem CID 61169174) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-1-(3-propoxypiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-1-(3-propoxypiperidin-1-yl)butan-1-one
PubChem CID61169174
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC Name(2S)-2-amino-4-methylsulfanyl-1-(3-propoxypiperidin-1-yl)butan-1-one
SMILESCCCOC1CCCN(C(=O)[C@@H](N)CCSC)C1
InChIInChI=1S/C13H26N2O2S/c1-3-8-17-11-5-4-7-15(10-11)13(16)12(14)6-9-18-2/h11-12H,3-10,14H2,1-2H3/t11?,12-/m0/s1
InChIKeyLDUXWYFXXSPPFX-KIYNQFGBSA-N
XLogP1.48
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-4-methylsulfanyl-1-(3-propoxypiperidin-1-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-1-(3-propoxypiperidin-1-yl)butan-1-one
CID 61169570
2-amino-4-methoxy-1-(3-propoxypiperidin-1-yl)butan-1-one
CID 62473426
(2S)-2-amino-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
CID 119326955
(2S)-2-amino-1-(3-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 61148925
(2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 103532899
(3S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid
CID 81125404
(2R)-2-amino-4-methylsulfanyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one
CID 104908549
1-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid
CID 104907990
2-methoxy-1-(3-propoxypiperidin-1-yl)propan-1-one
CID 112687423
(2S)-2-amino-1-[3-(2-hydroxyethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one
CID 103950968
N'-hydroxy-2-methyl-3-oxo-3-(3-propoxypiperidin-1-yl)propanimidamide
CID 76926875
2-amino-1-(3-ethoxypiperidin-1-yl)-4-methylsulfonylbutan-1-one
CID 54989954

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-1-(3-propoxypiperidin-1-yl)butan-1-one?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-1-(3-propoxypiperidin-1-yl)butan-1-one (CID 61169174) is (2S)-2-amino-4-methylsulfanyl-1-(3-propoxypiperidin-1-yl)butan-1-one.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-1-(3-propoxypiperidin-1-yl)butan-1-one?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-1-(3-propoxypiperidin-1-yl)butan-1-one is CCCOC1CCCN(C(=O)[C@@H](N)CCSC)C1.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-1-(3-propoxypiperidin-1-yl)butan-1-one?
The InChIKey is LDUXWYFXXSPPFX-KIYNQFGBSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-3-8-17-11-5-4-7-15(10-11)13(16)12(14)6-9-18-2/h11-12H,3-10,14H2,1-2H3/t11?,12-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-1-(3-propoxypiperidin-1-yl)butan-1-one?
(2S)-2-amino-4-methylsulfanyl-1-(3-propoxypiperidin-1-yl)butan-1-one has a molecular weight of 274.43 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-1-(3-propoxypiperidin-1-yl)butan-1-one is sourced from PubChem (CID 61169174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).