5-[4-(2,2-dimethylpropanoylamino)-3-ethoxyphenyl]pentanoic acid

C18H27NO4 — CID 95414294

IUPAC5-[4-(2,2-dimethylpropanoylamino)-3-ethoxyphenyl]pentanoic acid
SMILESCCOc1cc(CCCCC(=O)O)ccc1NC(=O)C(C)(C)C
InChIInChI=1S/C18H27NO4/c1-5-23-15-12-13(8-6-7-9-16(20)21)10-11-14(15)19-17(22)18(2,3)4/h10-12H,5-9H2,1-4H3,(H,19,22)(H,20,21)
InChIKeyLRFDALWWIHQAHB-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.87
Rot. Bonds8

About 5-[4-(2,2-dimethylpropanoylamino)-3-ethoxyphenyl]pentanoic acid

5-[4-(2,2-dimethylpropanoylamino)-3-ethoxyphenyl]pentanoic acid (PubChem CID 95414294) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 5-[4-(2,2-dimethylpropanoylamino)-3-ethoxyphenyl]pentanoic acid.

Molecular Properties

Compound Name5-[4-(2,2-dimethylpropanoylamino)-3-ethoxyphenyl]pentanoic acid
PubChem CID95414294
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name5-[4-(2,2-dimethylpropanoylamino)-3-ethoxyphenyl]pentanoic acid
SMILESCCOc1cc(CCCCC(=O)O)ccc1NC(=O)C(C)(C)C
InChIInChI=1S/C18H27NO4/c1-5-23-15-12-13(8-6-7-9-16(20)21)10-11-14(15)19-17(22)18(2,3)4/h10-12H,5-9H2,1-4H3,(H,19,22)(H,20,21)
InChIKeyLRFDALWWIHQAHB-UHFFFAOYSA-N
XLogP3.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-(butanoylamino)-3-ethoxyphenyl]butanoic acid
CID 82260151
5-[4-(3-cyclohexylpropanoylamino)-3-ethoxyphenyl]pentanoic acid
CID 82260212
N-[4-(2-bromo-2-methylpropyl)-2-ethoxyphenyl]-2,2-dimethylpropanamide
CID 82259619
5-[3-ethoxy-4-(oxolane-2-carbonylamino)phenyl]pentanoic acid
CID 82260210
5-[4-(2,2-dimethylpropanoylamino)phenyl]pentanoic acid
CID 82260196
N-[4-(2-bromopentyl)-2-ethoxyphenyl]-2,2-dimethylpropanamide
CID 82259416
N-[4-(2-chloroethyl)-2-ethoxyphenyl]-2,2,2-trifluoroacetamide
CID 82260559
4-(4-ethoxy-3-methoxyphenyl)butanoic acid
CID 82265678
4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 95447270
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(2,2-dimethylpropanoylamino)benzamide
CID 1312332
N-[4-(2-bromoethyl)-2-ethoxyphenyl]propanamide
CID 82259220
4-[3-(2-ethoxy-4-methylanilino)-3-oxopropyl]benzoic acid
CID 119181144

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,2-dimethylpropanoylamino)-3-ethoxyphenyl]pentanoic acid?
The IUPAC name of 5-[4-(2,2-dimethylpropanoylamino)-3-ethoxyphenyl]pentanoic acid (CID 95414294) is 5-[4-(2,2-dimethylpropanoylamino)-3-ethoxyphenyl]pentanoic acid.
What is the SMILES notation for 5-[4-(2,2-dimethylpropanoylamino)-3-ethoxyphenyl]pentanoic acid?
The canonical SMILES for 5-[4-(2,2-dimethylpropanoylamino)-3-ethoxyphenyl]pentanoic acid is CCOc1cc(CCCCC(=O)O)ccc1NC(=O)C(C)(C)C.
What is the InChIKey of 5-[4-(2,2-dimethylpropanoylamino)-3-ethoxyphenyl]pentanoic acid?
The InChIKey is LRFDALWWIHQAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-5-23-15-12-13(8-6-7-9-16(20)21)10-11-14(15)19-17(22)18(2,3)4/h10-12H,5-9H2,1-4H3,(H,19,22)(H,20,21).
What are the key properties of 5-[4-(2,2-dimethylpropanoylamino)-3-ethoxyphenyl]pentanoic acid?
5-[4-(2,2-dimethylpropanoylamino)-3-ethoxyphenyl]pentanoic acid has a molecular weight of 321.42 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,2-dimethylpropanoylamino)-3-ethoxyphenyl]pentanoic acid is sourced from PubChem (CID 95414294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).