2-[1-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]azetidin-3-yl]propanoic acid

C13H22N2O3S — CID 114117120

IUPAC2-[1-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]azetidin-3-yl]propanoic acid
SMILESCSC1(CNC(=O)N2CC(C(C)C(=O)O)C2)CCC1
InChIInChI=1S/C13H22N2O3S/c1-9(11(16)17)10-6-15(7-10)12(18)14-8-13(19-2)4-3-5-13/h9-10H,3-8H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyREHBTJYWDVHICQ-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.63
Rot. Bonds5

About 2-[1-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]azetidin-3-yl]propanoic acid

2-[1-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]azetidin-3-yl]propanoic acid (PubChem CID 114117120) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-[1-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]azetidin-3-yl]propanoic acid
PubChem CID114117120
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name2-[1-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]azetidin-3-yl]propanoic acid
SMILESCSC1(CNC(=O)N2CC(C(C)C(=O)O)C2)CCC1
InChIInChI=1S/C13H22N2O3S/c1-9(11(16)17)10-6-15(7-10)12(18)14-8-13(19-2)4-3-5-13/h9-10H,3-8H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyREHBTJYWDVHICQ-UHFFFAOYSA-N
XLogP1.63
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]azetidin-3-yl]propanoic acid (CID 114117120) is 2-[1-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]azetidin-3-yl]propanoic acid is CSC1(CNC(=O)N2CC(C(C)C(=O)O)C2)CCC1.
What is the InChIKey of 2-[1-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]azetidin-3-yl]propanoic acid?
The InChIKey is REHBTJYWDVHICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-9(11(16)17)10-6-15(7-10)12(18)14-8-13(19-2)4-3-5-13/h9-10H,3-8H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 2-[1-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]azetidin-3-yl]propanoic acid?
2-[1-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]azetidin-3-yl]propanoic acid has a molecular weight of 286.40 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]azetidin-3-yl]propanoic acid is sourced from PubChem (CID 114117120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).