2-(2-methylpropylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutanoic acid

C13H23NO6S — CID 11565984

IUPAC2-(2-methylpropylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutanoic acid
SMILESCC(C)CS(=O)(=O)CC(CC(=O)N1CCOCC1)C(=O)O
InChIInChI=1S/C13H23NO6S/c1-10(2)8-21(18,19)9-11(13(16)17)7-12(15)14-3-5-20-6-4-14/h10-11H,3-9H2,1-2H3,(H,16,17)
InChIKeyUXJURLPTFVXBMU-UHFFFAOYSA-N
MW321.40 g/mol
LogP0.01
Rot. Bonds7

About 2-(2-methylpropylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutanoic acid

2-(2-methylpropylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutanoic acid (PubChem CID 11565984) has the molecular formula C13H23NO6S and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-(2-methylpropylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(2-methylpropylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutanoic acid
PubChem CID11565984
Molecular FormulaC13H23NO6S
Molecular Weight321.40 g/mol
Exact Mass321.12
IUPAC Name2-(2-methylpropylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutanoic acid
SMILESCC(C)CS(=O)(=O)CC(CC(=O)N1CCOCC1)C(=O)O
InChIInChI=1S/C13H23NO6S/c1-10(2)8-21(18,19)9-11(13(16)17)7-12(15)14-3-5-20-6-4-14/h10-11H,3-9H2,1-2H3,(H,16,17)
InChIKeyUXJURLPTFVXBMU-UHFFFAOYSA-N
XLogP0.01
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-methyl-2-(2-morpholin-4-yl-2-oxoethyl)pentanoic acid
CID 54200282
(2R)-2-ethyl-4-morpholin-4-yl-4-oxobutanoic acid
CID 59930843
formaldehyde;3-methyl-1-morpholin-4-ylbutan-1-one
CID 143869951
2-(2-morpholin-4-yl-2-oxoethyl)sulfonylpropanoic acid
CID 43186071
(2S)-2-(2-methylpropylsulfonylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2R)-1-oxo-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]butanamide
CID 91592615
(2R)-2-[2-(azocan-1-yl)-2-oxoethyl]-4-methylpentanoic acid
CID 54139015
2-methyl-4-morpholin-4-yl-4-oxobutanenitrile
CID 82111559
2-(benzylsulfonylmethyl)-N-[3-(diethylamino)-2,3-dioxopropyl]-4-morpholin-4-yl-4-oxobutanamide;ethane
CID 142846997
N-(cyanomethyl)-2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxobutanamide
CID 22054004
3-methyl-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]butan-1-one
CID 110284682
4-(diethylamino)-3-methyl-1-morpholin-4-ylbutan-1-one
CID 166717166
2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanoic acid
CID 43117070

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutanoic acid?
The IUPAC name of 2-(2-methylpropylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutanoic acid (CID 11565984) is 2-(2-methylpropylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutanoic acid.
What is the SMILES notation for 2-(2-methylpropylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutanoic acid?
The canonical SMILES for 2-(2-methylpropylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutanoic acid is CC(C)CS(=O)(=O)CC(CC(=O)N1CCOCC1)C(=O)O.
What is the InChIKey of 2-(2-methylpropylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutanoic acid?
The InChIKey is UXJURLPTFVXBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO6S/c1-10(2)8-21(18,19)9-11(13(16)17)7-12(15)14-3-5-20-6-4-14/h10-11H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 2-(2-methylpropylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutanoic acid?
2-(2-methylpropylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutanoic acid has a molecular weight of 321.40 g/mol, XLogP of 0.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutanoic acid is sourced from PubChem (CID 11565984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).