(2S)-2-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylpentan-1-one

C12H24N2O3S2 — CID 66377946

IUPAC(2S)-2-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylpentan-1-one
SMILESCCC(C)[C@H](N)C(=O)N1CCSCC1S(=O)(=O)CC
InChIInChI=1S/C12H24N2O3S2/c1-4-9(3)11(13)12(15)14-6-7-18-8-10(14)19(16,17)5-2/h9-11H,4-8,13H2,1-3H3/t9?,10?,11-/m0/s1
InChIKeyNURQZYNOKHTNFM-ILDUYXDCSA-N
MW308.47 g/mol
LogP0.70
Rot. Bonds5

About (2S)-2-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylpentan-1-one

(2S)-2-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylpentan-1-one (PubChem CID 66377946) has the molecular formula C12H24N2O3S2 and a molecular weight of 308.47 g/mol. Its IUPAC name is (2S)-2-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylpentan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylpentan-1-one
PubChem CID66377946
Molecular FormulaC12H24N2O3S2
Molecular Weight308.47 g/mol
Exact Mass308.12
IUPAC Name(2S)-2-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylpentan-1-one
SMILESCCC(C)[C@H](N)C(=O)N1CCSCC1S(=O)(=O)CC
InChIInChI=1S/C12H24N2O3S2/c1-4-9(3)11(13)12(15)14-6-7-18-8-10(14)19(16,17)5-2/h9-11H,4-8,13H2,1-3H3/t9?,10?,11-/m0/s1
InChIKeyNURQZYNOKHTNFM-ILDUYXDCSA-N
XLogP0.70
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-methyl-1-thiomorpholin-4-ylpentan-1-one
CID 61174564
(5aR,8S)-8-[(2S)-butan-2-yl]-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione
CID 53240150
1-[2-(Aminomethyl)-3-methylpiperidin-1-yl]-2-propylsulfonylethanone
CID 119597008
2-Amino-4-methylsulfonyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one
CID 65536447
8-Butan-2-yl-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione
CID 75986716
N-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-3-yl]acetamide
CID 47251028
4-[(1-Ethylpiperidin-4-yl)methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one
CID 20604352
(2S,3S)-2-amino-3-methyl-1-thiomorpholin-4-ylpentan-1-one
CID 28787379
2-Amino-3-methyl-1-thiomorpholin-4-ylpentan-1-one
CID 43210682
2-Amino-1-(1,1-dioxo-1l6-thiomorpholin-4-yl)-butan-1-one
CID 43649669
(2S)-2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one
CID 65811799
(2S)-2-amino-3-methyl-1-thiomorpholin-4-ylpentan-1-one;hydrochloride
CID 66548465

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylpentan-1-one?
The IUPAC name of (2S)-2-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylpentan-1-one (CID 66377946) is (2S)-2-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylpentan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylpentan-1-one?
The canonical SMILES for (2S)-2-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylpentan-1-one is CCC(C)[C@H](N)C(=O)N1CCSCC1S(=O)(=O)CC.
What is the InChIKey of (2S)-2-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylpentan-1-one?
The InChIKey is NURQZYNOKHTNFM-ILDUYXDCSA-N. The full InChI is InChI=1S/C12H24N2O3S2/c1-4-9(3)11(13)12(15)14-6-7-18-8-10(14)19(16,17)5-2/h9-11H,4-8,13H2,1-3H3/t9?,10?,11-/m0/s1.
What are the key properties of (2S)-2-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylpentan-1-one?
(2S)-2-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylpentan-1-one has a molecular weight of 308.47 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylpentan-1-one is sourced from PubChem (CID 66377946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).