3-ethoxy-1-[[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid

C16H24N2O4S — CID 120700398

IUPAC3-ethoxy-1-[[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)Cc2csc(CC)n2)(C(=O)O)C1(C)C
InChIInChI=1S/C16H24N2O4S/c1-5-13-17-10(9-23-13)7-12(19)18-16(14(20)21)8-11(22-6-2)15(16,3)4/h9,11H,5-8H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyRLDKNXSDZVRDQH-UHFFFAOYSA-N
MW340.45 g/mol
LogP2.02
Rot. Bonds7

About 3-ethoxy-1-[[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid

3-ethoxy-1-[[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 120700398) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is 3-ethoxy-1-[[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-1-[[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID120700398
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Name3-ethoxy-1-[[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)Cc2csc(CC)n2)(C(=O)O)C1(C)C
InChIInChI=1S/C16H24N2O4S/c1-5-13-17-10(9-23-13)7-12(19)18-16(14(20)21)8-11(22-6-2)15(16,3)4/h9,11H,5-8H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyRLDKNXSDZVRDQH-UHFFFAOYSA-N
XLogP2.02
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-[[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-ethoxy-1-[[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 120700398) is 3-ethoxy-1-[[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-ethoxy-1-[[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-ethoxy-1-[[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)Cc2csc(CC)n2)(C(=O)O)C1(C)C.
What is the InChIKey of 3-ethoxy-1-[[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is RLDKNXSDZVRDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-5-13-17-10(9-23-13)7-12(19)18-16(14(20)21)8-11(22-6-2)15(16,3)4/h9,11H,5-8H2,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 3-ethoxy-1-[[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
3-ethoxy-1-[[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 340.45 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-[[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 120700398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).