(2S)-2-amino-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-4-methylsulfanylbutan-1-one

C11H22N2O3S — CID 81203478

IUPAC(2S)-2-amino-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1CC(CO)OCC1C
InChIInChI=1S/C11H22N2O3S/c1-8-7-16-9(6-14)5-13(8)11(15)10(12)3-4-17-2/h8-10,14H,3-7,12H2,1-2H3/t8?,9?,10-/m0/s1
InChIKeyUOSMGGYZYKQOML-RTBKNWGFSA-N
MW262.37 g/mol
LogP-0.32
Rot. Bonds5

About (2S)-2-amino-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-4-methylsulfanylbutan-1-one

(2S)-2-amino-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-4-methylsulfanylbutan-1-one (PubChem CID 81203478) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is (2S)-2-amino-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-4-methylsulfanylbutan-1-one
PubChem CID81203478
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Name(2S)-2-amino-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1CC(CO)OCC1C
InChIInChI=1S/C11H22N2O3S/c1-8-7-16-9(6-14)5-13(8)11(15)10(12)3-4-17-2/h8-10,14H,3-7,12H2,1-2H3/t8?,9?,10-/m0/s1
InChIKeyUOSMGGYZYKQOML-RTBKNWGFSA-N
XLogP-0.32
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-1-(2,5-dimethylmorpholin-4-yl)-4-methylsulfanylbutan-1-one
CID 104906985
(2S)-2-amino-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]hexan-1-one
CID 107146080
3-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-4-oxobutanoic acid
CID 81203659
2-amino-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-methylpentan-1-one
CID 81203652
3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-methyl-3-oxopropanoic acid
CID 114898820
N'-hydroxy-2-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]pentanimidamide
CID 81208282
2-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]pentanethioamide
CID 81203582
2-amino-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-(4-methylphenyl)ethanone
CID 106312554
(2R)-2-amino-1-(2,4-dimethyl-1,4-diazepan-1-yl)-4-methylsulfanylbutan-1-one
CID 114085704
2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-oxoacetic acid
CID 81208191
ethyl 2-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]-3,3-dimethylbutanoate
CID 116538210
2-(hydroxymethyl)-5-methylmorpholine-4-carbothioamide
CID 81204075

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-4-methylsulfanylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-4-methylsulfanylbutan-1-one (CID 81203478) is (2S)-2-amino-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-4-methylsulfanylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-4-methylsulfanylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-4-methylsulfanylbutan-1-one is CSCC[C@H](N)C(=O)N1CC(CO)OCC1C.
What is the InChIKey of (2S)-2-amino-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-4-methylsulfanylbutan-1-one?
The InChIKey is UOSMGGYZYKQOML-RTBKNWGFSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-8-7-16-9(6-14)5-13(8)11(15)10(12)3-4-17-2/h8-10,14H,3-7,12H2,1-2H3/t8?,9?,10-/m0/s1.
What are the key properties of (2S)-2-amino-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-4-methylsulfanylbutan-1-one?
(2S)-2-amino-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-4-methylsulfanylbutan-1-one has a molecular weight of 262.37 g/mol, XLogP of -0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 81203478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).