2-[1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]azetidin-3-yl]acetic acid

C12H22N2O3S — CID 112662795

IUPAC2-[1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]azetidin-3-yl]acetic acid
SMILESCCC(CSC)N(C)C(=O)N1CC(CC(=O)O)C1
InChIInChI=1S/C12H22N2O3S/c1-4-10(8-18-3)13(2)12(17)14-6-9(7-14)5-11(15)16/h9-10H,4-8H2,1-3H3,(H,15,16)
InChIKeyPHLVPGRCUKGWDQ-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.59
Rot. Bonds6

About 2-[1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]azetidin-3-yl]acetic acid

2-[1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]azetidin-3-yl]acetic acid (PubChem CID 112662795) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-[1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]azetidin-3-yl]acetic acid
PubChem CID112662795
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name2-[1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]azetidin-3-yl]acetic acid
SMILESCCC(CSC)N(C)C(=O)N1CC(CC(=O)O)C1
InChIInChI=1S/C12H22N2O3S/c1-4-10(8-18-3)13(2)12(17)14-6-9(7-14)5-11(15)16/h9-10H,4-8H2,1-3H3,(H,15,16)
InChIKeyPHLVPGRCUKGWDQ-UHFFFAOYSA-N
XLogP1.59
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]azetidine-3-carboxylic acid
CID 112662788
N-methyl-N-(1-methylsulfanylbutan-2-yl)piperidine-1-carboxamide
CID 115897719
2-[1-[butan-2-yl(ethyl)carbamoyl]azetidin-3-yl]acetic acid
CID 64618614
4-methyl-1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]piperidine-4-carboxylic acid
CID 115986555
2-[1-(2-methylsulfanylacetyl)azetidin-3-yl]acetic acid
CID 64603746
2-[1-[1-(4-chlorophenyl)ethyl-methylcarbamoyl]azetidin-3-yl]acetic acid
CID 64618079
2-[1-(2-ethylbutanoyl)azetidin-3-yl]acetic acid
CID 64604130
1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 115986528
2-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-oxoacetic acid
CID 112663253
N-methyl-N-(1-methylsulfanylbutan-2-yl)cyclopropanecarboxamide
CID 112551625
2-[1-[ethyl(2,2,2-trifluoroethyl)carbamoyl]azetidin-3-yl]acetic acid
CID 64617865
2-[1-[2-(dimethylamino)propylcarbamoyl]azetidin-3-yl]acetic acid
CID 64616867

Frequently Asked Questions

What is the IUPAC name of 2-[1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]azetidin-3-yl]acetic acid (CID 112662795) is 2-[1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]azetidin-3-yl]acetic acid is CCC(CSC)N(C)C(=O)N1CC(CC(=O)O)C1.
What is the InChIKey of 2-[1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]azetidin-3-yl]acetic acid?
The InChIKey is PHLVPGRCUKGWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-4-10(8-18-3)13(2)12(17)14-6-9(7-14)5-11(15)16/h9-10H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 2-[1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]azetidin-3-yl]acetic acid?
2-[1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]azetidin-3-yl]acetic acid has a molecular weight of 274.39 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 112662795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).