3-ethoxy-2,2-dimethyl-1-[(2-methylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid

C12H21NO4S — CID 120700341

IUPAC3-ethoxy-2,2-dimethyl-1-[(2-methylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)CSC)(C(=O)O)C1(C)C
InChIInChI=1S/C12H21NO4S/c1-5-17-8-6-12(10(15)16,11(8,2)3)13-9(14)7-18-4/h8H,5-7H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyLWCCHTWXDQBJKF-UHFFFAOYSA-N
MW275.37 g/mol
LogP1.12
Rot. Bonds6

About 3-ethoxy-2,2-dimethyl-1-[(2-methylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid

3-ethoxy-2,2-dimethyl-1-[(2-methylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid (PubChem CID 120700341) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 3-ethoxy-2,2-dimethyl-1-[(2-methylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-2,2-dimethyl-1-[(2-methylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid
PubChem CID120700341
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name3-ethoxy-2,2-dimethyl-1-[(2-methylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)CSC)(C(=O)O)C1(C)C
InChIInChI=1S/C12H21NO4S/c1-5-17-8-6-12(10(15)16,11(8,2)3)13-9(14)7-18-4/h8H,5-7H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyLWCCHTWXDQBJKF-UHFFFAOYSA-N
XLogP1.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2,2-dimethyl-1-[(2-methylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-ethoxy-2,2-dimethyl-1-[(2-methylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid (CID 120700341) is 3-ethoxy-2,2-dimethyl-1-[(2-methylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-ethoxy-2,2-dimethyl-1-[(2-methylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-ethoxy-2,2-dimethyl-1-[(2-methylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)CSC)(C(=O)O)C1(C)C.
What is the InChIKey of 3-ethoxy-2,2-dimethyl-1-[(2-methylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid?
The InChIKey is LWCCHTWXDQBJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-5-17-8-6-12(10(15)16,11(8,2)3)13-9(14)7-18-4/h8H,5-7H2,1-4H3,(H,13,14)(H,15,16).
What are the key properties of 3-ethoxy-2,2-dimethyl-1-[(2-methylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid?
3-ethoxy-2,2-dimethyl-1-[(2-methylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid has a molecular weight of 275.37 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2,2-dimethyl-1-[(2-methylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120700341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).