2-(2-amino-3-hydroxybutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one

C8H16N2O4S — CID 79886843

IUPAC2-(2-amino-3-hydroxybutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC(O)C(N)CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C8H16N2O4S/c1-5(11)6(9)4-10-7(12)8(2,3)15(10,13)14/h5-6,11H,4,9H2,1-3H3
InChIKeyVMAQYYJPUFADAF-UHFFFAOYSA-N
MW236.29 g/mol
LogP-1.35
Rot. Bonds3

About 2-(2-amino-3-hydroxybutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one

2-(2-amino-3-hydroxybutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 79886843) has the molecular formula C8H16N2O4S and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-(2-amino-3-hydroxybutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-(2-amino-3-hydroxybutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID79886843
Molecular FormulaC8H16N2O4S
Molecular Weight236.29 g/mol
Exact Mass236.08
IUPAC Name2-(2-amino-3-hydroxybutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC(O)C(N)CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C8H16N2O4S/c1-5(11)6(9)4-10-7(12)8(2,3)15(10,13)14/h5-6,11H,4,9H2,1-3H3
InChIKeyVMAQYYJPUFADAF-UHFFFAOYSA-N
XLogP-1.35
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-1.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]propane-1-sulfonamide
CID 63106057
N-(3-hydroxybutyl)-2-(propylsulfonylamino)propanamide
CID 64458332
N-(2-amino-3-hydroxybutyl)-2-methyl-2-methylsulfonylpropanamide
CID 64539964
N-(3-hydroxycyclobutyl)-2-(propylsulfonylamino)propanamide
CID 65972032
N-[1-[3-(hydroxymethyl)azetidin-1-yl]-1-oxopropan-2-yl]propane-1-sulfonamide
CID 65991591
2-[3-(Cyclopropylamino)-2-hydroxypropyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79887030
2-[3-(Ethylamino)-2-hydroxypropyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79887031
2-[2-Hydroxy-3-(propylamino)propyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79887123
2-[2-Hydroxy-3-(methylamino)propyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79887210
2-[2-Hydroxy-3-(propan-2-ylamino)propyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79887211
N-(2-amino-3-hydroxybutyl)-2-methylsulfonylpropanamide
CID 104520725
2-(4-Hydroxypentan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 104550794

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-hydroxybutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-(2-amino-3-hydroxybutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 79886843) is 2-(2-amino-3-hydroxybutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-(2-amino-3-hydroxybutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-(2-amino-3-hydroxybutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC(O)C(N)CN1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 2-(2-amino-3-hydroxybutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is VMAQYYJPUFADAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4S/c1-5(11)6(9)4-10-7(12)8(2,3)15(10,13)14/h5-6,11H,4,9H2,1-3H3.
What are the key properties of 2-(2-amino-3-hydroxybutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-(2-amino-3-hydroxybutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 236.29 g/mol, XLogP of -1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-hydroxybutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 79886843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).