3-[(4-ethoxybenzoyl)-(oxan-4-yl)amino]propanoic acid

C17H23NO5 — CID 122146346

IUPAC3-[(4-ethoxybenzoyl)-(oxan-4-yl)amino]propanoic acid
SMILESCCOc1ccc(C(=O)N(CCC(=O)O)C2CCOCC2)cc1
InChIInChI=1S/C17H23NO5/c1-2-23-15-5-3-13(4-6-15)17(21)18(10-7-16(19)20)14-8-11-22-12-9-14/h3-6,14H,2,7-12H2,1H3,(H,19,20)
InChIKeySBBMYXJIEFPIEW-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.18
Rot. Bonds7

About 3-[(4-ethoxybenzoyl)-(oxan-4-yl)amino]propanoic acid

3-[(4-ethoxybenzoyl)-(oxan-4-yl)amino]propanoic acid (PubChem CID 122146346) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 3-[(4-ethoxybenzoyl)-(oxan-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-ethoxybenzoyl)-(oxan-4-yl)amino]propanoic acid
PubChem CID122146346
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name3-[(4-ethoxybenzoyl)-(oxan-4-yl)amino]propanoic acid
SMILESCCOc1ccc(C(=O)N(CCC(=O)O)C2CCOCC2)cc1
InChIInChI=1S/C17H23NO5/c1-2-23-15-5-3-13(4-6-15)17(21)18(10-7-16(19)20)14-8-11-22-12-9-14/h3-6,14H,2,7-12H2,1H3,(H,19,20)
InChIKeySBBMYXJIEFPIEW-UHFFFAOYSA-N
XLogP2.18
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-chlorobenzoyl)-(oxan-4-yl)amino]propanoic acid
CID 122146334
3-[(3-chloro-4-ethoxy-5-methoxybenzoyl)-(oxan-4-yl)amino]propanoic acid
CID 119212364
3-[[2-(3,4-dimethylphenoxy)acetyl]-(oxan-4-yl)amino]propanoic acid
CID 119212286
N,N-dicyclohexyl-4-ethoxybenzamide
CID 4227580
3-[oxan-4-yl-[4-(2-oxopiperidin-1-yl)benzoyl]amino]propanoic acid
CID 119212255
3-[(4-aminobenzoyl)-cyclopropylamino]propanoic acid
CID 61161244
3-[(2-methylfuran-3-carbonyl)-(oxan-4-yl)amino]propanoic acid
CID 119212251
4-[2-[methyl(oxan-4-yl)amino]ethoxy]benzoic acid
CID 43611392
2-[(4-cyclopentyloxybenzoyl)-(oxan-4-yl)amino]acetic acid
CID 167903833
3-[[2-(2-methylphenoxy)acetyl]-(oxan-4-yl)amino]propanoic acid
CID 119212252
3-[cyclopropyl-(4-ethoxyphenyl)sulfonylamino]propanoic acid
CID 60718266
3-[cyclopentyl-(4-fluorobenzoyl)amino]propanoic acid
CID 82324866

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxybenzoyl)-(oxan-4-yl)amino]propanoic acid?
The IUPAC name of 3-[(4-ethoxybenzoyl)-(oxan-4-yl)amino]propanoic acid (CID 122146346) is 3-[(4-ethoxybenzoyl)-(oxan-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(4-ethoxybenzoyl)-(oxan-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[(4-ethoxybenzoyl)-(oxan-4-yl)amino]propanoic acid is CCOc1ccc(C(=O)N(CCC(=O)O)C2CCOCC2)cc1.
What is the InChIKey of 3-[(4-ethoxybenzoyl)-(oxan-4-yl)amino]propanoic acid?
The InChIKey is SBBMYXJIEFPIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-2-23-15-5-3-13(4-6-15)17(21)18(10-7-16(19)20)14-8-11-22-12-9-14/h3-6,14H,2,7-12H2,1H3,(H,19,20).
What are the key properties of 3-[(4-ethoxybenzoyl)-(oxan-4-yl)amino]propanoic acid?
3-[(4-ethoxybenzoyl)-(oxan-4-yl)amino]propanoic acid has a molecular weight of 321.37 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxybenzoyl)-(oxan-4-yl)amino]propanoic acid is sourced from PubChem (CID 122146346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).