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

C20H28N2O6 — CID 120699452

IUPAC3-ethoxy-1-[[2-[(4-ethoxybenzoyl)amino]acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOc1ccc(C(=O)NCC(=O)NC2(C(=O)O)CC(OCC)C2(C)C)cc1
InChIInChI=1S/C20H28N2O6/c1-5-27-14-9-7-13(8-10-14)17(24)21-12-16(23)22-20(18(25)26)11-15(28-6-2)19(20,3)4/h7-10,15H,5-6,11-12H2,1-4H3,(H,21,24)(H,22,23)(H,25,26)
InChIKeyIAAUNAQPTATGJW-UHFFFAOYSA-N
MW392.45 g/mol
LogP1.59
Rot. Bonds9

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

3-ethoxy-1-[[2-[(4-ethoxybenzoyl)amino]acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 120699452) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is 3-ethoxy-1-[[2-[(4-ethoxybenzoyl)amino]acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-1-[[2-[(4-ethoxybenzoyl)amino]acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID120699452
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name3-ethoxy-1-[[2-[(4-ethoxybenzoyl)amino]acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOc1ccc(C(=O)NCC(=O)NC2(C(=O)O)CC(OCC)C2(C)C)cc1
InChIInChI=1S/C20H28N2O6/c1-5-27-14-9-7-13(8-10-14)17(24)21-12-16(23)22-20(18(25)26)11-15(28-6-2)19(20,3)4/h7-10,15H,5-6,11-12H2,1-4H3,(H,21,24)(H,22,23)(H,25,26)
InChIKeyIAAUNAQPTATGJW-UHFFFAOYSA-N
XLogP1.59
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-ethoxy-1-[[2-[(4-ethoxybenzoyl)amino]acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid with MolForge

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Related Compounds

3-ethoxy-1-[(4-ethoxybenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699262
1-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699966
1-[[4-(carbamoylamino)benzoyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700504
3-ethoxy-2,2-dimethyl-1-[(4-pyridin-3-yloxybenzoyl)amino]cyclobutane-1-carboxylic acid
CID 120700571
3-ethoxy-2,2-dimethyl-1-[[4-(propan-2-yloxymethyl)benzoyl]amino]cyclobutane-1-carboxylic acid
CID 120699423
3-ethoxy-1-[[2-(4-hydroxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699950
methyl 3-ethoxy-2,2-dimethyl-1-[[2-(propanoylamino)acetyl]amino]cyclobutane-1-carboxylate
CID 86817676
1-[(3,5-difluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699634
1-[(3-bromobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699444
1-(1,3-benzodioxole-5-carbonylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700163
trans-(1S,3S)-1-[(3-chloro-4-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129470576
4-ethoxy-N-(2-hydrazinyl-2-oxoethyl)benzamide
CID 17349908

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-[[2-[(4-ethoxybenzoyl)amino]acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-ethoxy-1-[[2-[(4-ethoxybenzoyl)amino]acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 120699452) is 3-ethoxy-1-[[2-[(4-ethoxybenzoyl)amino]acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-ethoxy-1-[[2-[(4-ethoxybenzoyl)amino]acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-ethoxy-1-[[2-[(4-ethoxybenzoyl)amino]acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid is CCOc1ccc(C(=O)NCC(=O)NC2(C(=O)O)CC(OCC)C2(C)C)cc1.
What is the InChIKey of 3-ethoxy-1-[[2-[(4-ethoxybenzoyl)amino]acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is IAAUNAQPTATGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-5-27-14-9-7-13(8-10-14)17(24)21-12-16(23)22-20(18(25)26)11-15(28-6-2)19(20,3)4/h7-10,15H,5-6,11-12H2,1-4H3,(H,21,24)(H,22,23)(H,25,26).
What are the key properties of 3-ethoxy-1-[[2-[(4-ethoxybenzoyl)amino]acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
3-ethoxy-1-[[2-[(4-ethoxybenzoyl)amino]acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 392.45 g/mol, XLogP of 1.59, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-[[2-[(4-ethoxybenzoyl)amino]acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 120699452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).