2-[3-methyl-1-(2-methylsulfinylpropylcarbamoyl)azetidin-3-yl]oxyacetic acid

C11H20N2O5S — CID 102659149

IUPAC2-[3-methyl-1-(2-methylsulfinylpropylcarbamoyl)azetidin-3-yl]oxyacetic acid
SMILESCC(CNC(=O)N1CC(C)(OCC(=O)O)C1)S(C)=O
InChIInChI=1S/C11H20N2O5S/c1-8(19(3)17)4-12-10(16)13-6-11(2,7-13)18-5-9(14)15/h8H,4-7H2,1-3H3,(H,12,16)(H,14,15)
InChIKeyMNGRRMBTWHWZEC-UHFFFAOYSA-N
MW292.36 g/mol
LogP-0.36
Rot. Bonds6

About 2-[3-methyl-1-(2-methylsulfinylpropylcarbamoyl)azetidin-3-yl]oxyacetic acid

2-[3-methyl-1-(2-methylsulfinylpropylcarbamoyl)azetidin-3-yl]oxyacetic acid (PubChem CID 102659149) has the molecular formula C11H20N2O5S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[3-methyl-1-(2-methylsulfinylpropylcarbamoyl)azetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-methyl-1-(2-methylsulfinylpropylcarbamoyl)azetidin-3-yl]oxyacetic acid
PubChem CID102659149
Molecular FormulaC11H20N2O5S
Molecular Weight292.36 g/mol
Exact Mass292.11
IUPAC Name2-[3-methyl-1-(2-methylsulfinylpropylcarbamoyl)azetidin-3-yl]oxyacetic acid
SMILESCC(CNC(=O)N1CC(C)(OCC(=O)O)C1)S(C)=O
InChIInChI=1S/C11H20N2O5S/c1-8(19(3)17)4-12-10(16)13-6-11(2,7-13)18-5-9(14)15/h8H,4-7H2,1-3H3,(H,12,16)(H,14,15)
InChIKeyMNGRRMBTWHWZEC-UHFFFAOYSA-N
XLogP-0.36
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2-methoxyethylcarbamoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658451
2-[3-methyl-1-(4-methylsulfanylbutylcarbamoyl)azetidin-3-yl]oxyacetic acid
CID 102659152
N-(2-methylsulfinylpropyl)pyrrolidine-1-carboxamide
CID 115763587
2-[3-methyl-1-(4,4,4-trifluorobutylcarbamoyl)azetidin-3-yl]oxyacetic acid
CID 102659066
2-[3-methyl-1-[(4-methyloxan-4-yl)carbamoyl]azetidin-3-yl]oxyacetic acid
CID 102659156
2-[1-[1-(diethylamino)propan-2-ylcarbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102658836
2-[3-methyl-1-(2-phenylethylcarbamoyl)azetidin-3-yl]oxyacetic acid
CID 102658501
2-[3-methyl-1-(2-methylbutan-2-ylcarbamoyl)azetidin-3-yl]oxyacetic acid
CID 102658447
2-[3-methyl-1-(4-propan-2-ylpiperazine-1-carbonyl)azetidin-3-yl]oxyacetic acid
CID 102658618
2-[1-[bis(2-methylpropyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102658652
2-[3-methyl-1-(2,4,4-trimethylpentan-2-ylcarbamoyl)azetidin-3-yl]oxyacetic acid
CID 102658800
2-[1-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102659595

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-(2-methylsulfinylpropylcarbamoyl)azetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[3-methyl-1-(2-methylsulfinylpropylcarbamoyl)azetidin-3-yl]oxyacetic acid (CID 102659149) is 2-[3-methyl-1-(2-methylsulfinylpropylcarbamoyl)azetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[3-methyl-1-(2-methylsulfinylpropylcarbamoyl)azetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[3-methyl-1-(2-methylsulfinylpropylcarbamoyl)azetidin-3-yl]oxyacetic acid is CC(CNC(=O)N1CC(C)(OCC(=O)O)C1)S(C)=O.
What is the InChIKey of 2-[3-methyl-1-(2-methylsulfinylpropylcarbamoyl)azetidin-3-yl]oxyacetic acid?
The InChIKey is MNGRRMBTWHWZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5S/c1-8(19(3)17)4-12-10(16)13-6-11(2,7-13)18-5-9(14)15/h8H,4-7H2,1-3H3,(H,12,16)(H,14,15).
What are the key properties of 2-[3-methyl-1-(2-methylsulfinylpropylcarbamoyl)azetidin-3-yl]oxyacetic acid?
2-[3-methyl-1-(2-methylsulfinylpropylcarbamoyl)azetidin-3-yl]oxyacetic acid has a molecular weight of 292.36 g/mol, XLogP of -0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-(2-methylsulfinylpropylcarbamoyl)azetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102659149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).