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

C21H25NO4S — CID 120700100

IUPAC3-ethoxy-2,2-dimethyl-1-[(2-naphthalen-2-ylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)CSc2ccc3ccccc3c2)(C(=O)O)C1(C)C
InChIInChI=1S/C21H25NO4S/c1-4-26-17-12-21(19(24)25,20(17,2)3)22-18(23)13-27-16-10-9-14-7-5-6-8-15(14)11-16/h5-11,17H,4,12-13H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyFJHYOBWGPQQBTJ-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.71
Rot. Bonds7

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

3-ethoxy-2,2-dimethyl-1-[(2-naphthalen-2-ylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid (PubChem CID 120700100) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is 3-ethoxy-2,2-dimethyl-1-[(2-naphthalen-2-ylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-2,2-dimethyl-1-[(2-naphthalen-2-ylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid
PubChem CID120700100
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name3-ethoxy-2,2-dimethyl-1-[(2-naphthalen-2-ylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)CSc2ccc3ccccc3c2)(C(=O)O)C1(C)C
InChIInChI=1S/C21H25NO4S/c1-4-26-17-12-21(19(24)25,20(17,2)3)22-18(23)13-27-16-10-9-14-7-5-6-8-15(14)11-16/h5-11,17H,4,12-13H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyFJHYOBWGPQQBTJ-UHFFFAOYSA-N
XLogP3.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.71
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-naphthalen-2-ylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-ethoxy-2,2-dimethyl-1-[(2-naphthalen-2-ylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid (CID 120700100) is 3-ethoxy-2,2-dimethyl-1-[(2-naphthalen-2-ylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-ethoxy-2,2-dimethyl-1-[(2-naphthalen-2-ylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-ethoxy-2,2-dimethyl-1-[(2-naphthalen-2-ylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)CSc2ccc3ccccc3c2)(C(=O)O)C1(C)C.
What is the InChIKey of 3-ethoxy-2,2-dimethyl-1-[(2-naphthalen-2-ylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid?
The InChIKey is FJHYOBWGPQQBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-4-26-17-12-21(19(24)25,20(17,2)3)22-18(23)13-27-16-10-9-14-7-5-6-8-15(14)11-16/h5-11,17H,4,12-13H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 3-ethoxy-2,2-dimethyl-1-[(2-naphthalen-2-ylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid?
3-ethoxy-2,2-dimethyl-1-[(2-naphthalen-2-ylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid has a molecular weight of 387.50 g/mol, XLogP of 3.71, 7 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-naphthalen-2-ylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120700100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).