(2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-methylsulfanylbutan-1-one

C12H22N2O2S — CID 104921254

IUPAC(2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCOCC1=CCN(C(=O)[C@@H](N)CCSC)CC1
InChIInChI=1S/C12H22N2O2S/c1-16-9-10-3-6-14(7-4-10)12(15)11(13)5-8-17-2/h3,11H,4-9,13H2,1-2H3/t11-/m0/s1
InChIKeyREOQBTYGZXWHTJ-NSHDSACASA-N
MW258.39 g/mol
LogP0.87
Rot. Bonds6

About (2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-methylsulfanylbutan-1-one

(2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-methylsulfanylbutan-1-one (PubChem CID 104921254) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-methylsulfanylbutan-1-one
PubChem CID104921254
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name(2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCOCC1=CCN(C(=O)[C@@H](N)CCSC)CC1
InChIInChI=1S/C12H22N2O2S/c1-16-9-10-3-6-14(7-4-10)12(15)11(13)5-8-17-2/h3,11H,4-9,13H2,1-2H3/t11-/m0/s1
InChIKeyREOQBTYGZXWHTJ-NSHDSACASA-N
XLogP0.87
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-methylsulfanylbutan-1-one with MolForge

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Related Compounds

(2R)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfanylbutan-1-one
CID 104921224
(2S)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfanylbutan-1-one
CID 104921225
(2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one
CID 104921252
(2R)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 104921258
(2R)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one
CID 104921259
(2R)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 104921263
(2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 104921267
(2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 104921275
(2R)-2-amino-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfanylbutan-1-one
CID 106313838
(2S)-2-amino-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfanylbutan-1-one
CID 106313962
(2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
CID 107570780
(2R)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
CID 107570781

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-methylsulfanylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-methylsulfanylbutan-1-one (CID 104921254) is (2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-methylsulfanylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-methylsulfanylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-methylsulfanylbutan-1-one is COCC1=CCN(C(=O)[C@@H](N)CCSC)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-methylsulfanylbutan-1-one?
The InChIKey is REOQBTYGZXWHTJ-NSHDSACASA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-16-9-10-3-6-14(7-4-10)12(15)11(13)5-8-17-2/h3,11H,4-9,13H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-methylsulfanylbutan-1-one?
(2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-methylsulfanylbutan-1-one has a molecular weight of 258.39 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 104921254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).