3-ethoxy-1-[(2-methoxy-5-methylsulfonylbenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid

C18H25NO7S — CID 120700548

IUPAC3-ethoxy-1-[(2-methoxy-5-methylsulfonylbenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2cc(S(C)(=O)=O)ccc2OC)(C(=O)O)C1(C)C
InChIInChI=1S/C18H25NO7S/c1-6-26-14-10-18(16(21)22,17(14,2)3)19-15(20)12-9-11(27(5,23)24)7-8-13(12)25-4/h7-9,14H,6,10H2,1-5H3,(H,19,20)(H,21,22)
InChIKeyWASWTMPYWMRFEP-UHFFFAOYSA-N
MW399.47 g/mol
LogP1.49
Rot. Bonds7

About 3-ethoxy-1-[(2-methoxy-5-methylsulfonylbenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid

3-ethoxy-1-[(2-methoxy-5-methylsulfonylbenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 120700548) has the molecular formula C18H25NO7S and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-ethoxy-1-[(2-methoxy-5-methylsulfonylbenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-1-[(2-methoxy-5-methylsulfonylbenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID120700548
Molecular FormulaC18H25NO7S
Molecular Weight399.47 g/mol
Exact Mass399.14
IUPAC Name3-ethoxy-1-[(2-methoxy-5-methylsulfonylbenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2cc(S(C)(=O)=O)ccc2OC)(C(=O)O)C1(C)C
InChIInChI=1S/C18H25NO7S/c1-6-26-14-10-18(16(21)22,17(14,2)3)19-15(20)12-9-11(27(5,23)24)7-8-13(12)25-4/h7-9,14H,6,10H2,1-5H3,(H,19,20)(H,21,22)
InChIKeyWASWTMPYWMRFEP-UHFFFAOYSA-N
XLogP1.49
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2-methoxy-5-methylsulfonylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120684633
1-[(3-bromo-2-methylbenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699615
1-[(2-bromo-4-methylbenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699481
2-[1-[(2-methoxy-5-methylsulfonylbenzoyl)amino]cyclobutyl]acetic acid
CID 120686845
3-ethoxy-1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699573
1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699791
1-[[(2-methoxy-5-methylsulfonylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120690142
1-[(3,5-difluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699634
1-(1,3-benzodioxole-5-carbonylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700163
2-[(2-methoxy-5-methylsulfonylbenzoyl)amino]-3-methylpentanoic acid
CID 120686652
cis-(1S,3R)-3-ethoxy-1-(furan-2-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129402546
trans-(1S,3S)-1-[(3-chloro-4-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129470576

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-[(2-methoxy-5-methylsulfonylbenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-ethoxy-1-[(2-methoxy-5-methylsulfonylbenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 120700548) is 3-ethoxy-1-[(2-methoxy-5-methylsulfonylbenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-ethoxy-1-[(2-methoxy-5-methylsulfonylbenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-ethoxy-1-[(2-methoxy-5-methylsulfonylbenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)c2cc(S(C)(=O)=O)ccc2OC)(C(=O)O)C1(C)C.
What is the InChIKey of 3-ethoxy-1-[(2-methoxy-5-methylsulfonylbenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is WASWTMPYWMRFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO7S/c1-6-26-14-10-18(16(21)22,17(14,2)3)19-15(20)12-9-11(27(5,23)24)7-8-13(12)25-4/h7-9,14H,6,10H2,1-5H3,(H,19,20)(H,21,22).
What are the key properties of 3-ethoxy-1-[(2-methoxy-5-methylsulfonylbenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
3-ethoxy-1-[(2-methoxy-5-methylsulfonylbenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 399.47 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-[(2-methoxy-5-methylsulfonylbenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 120700548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).