2-[3-methyl-1-(4-methylsulfanylbutylcarbamoyl)azetidin-3-yl]oxyacetic acid

C12H22N2O4S — CID 102659152

IUPAC2-[3-methyl-1-(4-methylsulfanylbutylcarbamoyl)azetidin-3-yl]oxyacetic acid
SMILESCSCCCCNC(=O)N1CC(C)(OCC(=O)O)C1
InChIInChI=1S/C12H22N2O4S/c1-12(18-7-10(15)16)8-14(9-12)11(17)13-5-3-4-6-19-2/h3-9H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyARDBMFSZEMBQDK-UHFFFAOYSA-N
MW290.38 g/mol
LogP1.01
Rot. Bonds8

About 2-[3-methyl-1-(4-methylsulfanylbutylcarbamoyl)azetidin-3-yl]oxyacetic acid

2-[3-methyl-1-(4-methylsulfanylbutylcarbamoyl)azetidin-3-yl]oxyacetic acid (PubChem CID 102659152) has the molecular formula C12H22N2O4S and a molecular weight of 290.38 g/mol. Its IUPAC name is 2-[3-methyl-1-(4-methylsulfanylbutylcarbamoyl)azetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-methyl-1-(4-methylsulfanylbutylcarbamoyl)azetidin-3-yl]oxyacetic acid
PubChem CID102659152
Molecular FormulaC12H22N2O4S
Molecular Weight290.38 g/mol
Exact Mass290.13
IUPAC Name2-[3-methyl-1-(4-methylsulfanylbutylcarbamoyl)azetidin-3-yl]oxyacetic acid
SMILESCSCCCCNC(=O)N1CC(C)(OCC(=O)O)C1
InChIInChI=1S/C12H22N2O4S/c1-12(18-7-10(15)16)8-14(9-12)11(17)13-5-3-4-6-19-2/h3-9H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyARDBMFSZEMBQDK-UHFFFAOYSA-N
XLogP1.01
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-methyl-1-(4,4,4-trifluorobutylcarbamoyl)azetidin-3-yl]oxyacetic acid
CID 102659066
2-[1-(2-methoxyethylcarbamoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658451
2-[3-methyl-1-(2-phenylethylcarbamoyl)azetidin-3-yl]oxyacetic acid
CID 102658501
2-[3-methyl-1-(2-methylsulfanylethyl)azetidin-3-yl]oxyacetic acid
CID 102659384
2-[3-methyl-1-(2-methylsulfinylpropylcarbamoyl)azetidin-3-yl]oxyacetic acid
CID 102659149
2-[3-methyl-1-(2,4,4-trimethylpentan-2-ylcarbamoyl)azetidin-3-yl]oxyacetic acid
CID 102658800
3-ethyl-1-(4-methylsulfanylbutylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 113488071
2-[3-methyl-1-(2-methylbutan-2-ylcarbamoyl)azetidin-3-yl]oxyacetic acid
CID 102658447
2-methyl-N-(4-methylsulfanylbutyl)-2-phenylmorpholine-4-carboxamide
CID 71970349
2-[1-[(3-chlorophenyl)methylcarbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102658865
3-[(3-methoxy-3-methylazetidine-1-carbonyl)amino]propanoic acid
CID 122017931
2-[1-[(2-chlorophenyl)methylcarbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102658478

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-(4-methylsulfanylbutylcarbamoyl)azetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[3-methyl-1-(4-methylsulfanylbutylcarbamoyl)azetidin-3-yl]oxyacetic acid (CID 102659152) is 2-[3-methyl-1-(4-methylsulfanylbutylcarbamoyl)azetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[3-methyl-1-(4-methylsulfanylbutylcarbamoyl)azetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[3-methyl-1-(4-methylsulfanylbutylcarbamoyl)azetidin-3-yl]oxyacetic acid is CSCCCCNC(=O)N1CC(C)(OCC(=O)O)C1.
What is the InChIKey of 2-[3-methyl-1-(4-methylsulfanylbutylcarbamoyl)azetidin-3-yl]oxyacetic acid?
The InChIKey is ARDBMFSZEMBQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-12(18-7-10(15)16)8-14(9-12)11(17)13-5-3-4-6-19-2/h3-9H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 2-[3-methyl-1-(4-methylsulfanylbutylcarbamoyl)azetidin-3-yl]oxyacetic acid?
2-[3-methyl-1-(4-methylsulfanylbutylcarbamoyl)azetidin-3-yl]oxyacetic acid has a molecular weight of 290.38 g/mol, XLogP of 1.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-(4-methylsulfanylbutylcarbamoyl)azetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102659152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).