4-[4-acetamido-N-(4-ethoxy-4-oxobutyl)-3-(2-methylpropoxy)anilino]butanoic acid

C22H34N2O6 — CID 22742084

IUPAC4-[4-acetamido-N-(4-ethoxy-4-oxobutyl)-3-(2-methylpropoxy)anilino]butanoic acid
SMILESCCOC(=O)CCCN(CCCC(=O)O)c1ccc(NC(C)=O)c(OCC(C)C)c1
InChIInChI=1S/C22H34N2O6/c1-5-29-22(28)9-7-13-24(12-6-8-21(26)27)18-10-11-19(23-17(4)25)20(14-18)30-15-16(2)3/h10-11,14,16H,5-9,12-13,15H2,1-4H3,(H,23,25)(H,26,27)
InChIKeyYPSVNNAOWGLMLO-UHFFFAOYSA-N
MW422.52 g/mol
LogP3.69
Rot. Bonds14

About 4-[4-acetamido-N-(4-ethoxy-4-oxobutyl)-3-(2-methylpropoxy)anilino]butanoic acid

4-[4-acetamido-N-(4-ethoxy-4-oxobutyl)-3-(2-methylpropoxy)anilino]butanoic acid (PubChem CID 22742084) has the molecular formula C22H34N2O6 and a molecular weight of 422.52 g/mol. Its IUPAC name is 4-[4-acetamido-N-(4-ethoxy-4-oxobutyl)-3-(2-methylpropoxy)anilino]butanoic acid.

Molecular Properties

Compound Name4-[4-acetamido-N-(4-ethoxy-4-oxobutyl)-3-(2-methylpropoxy)anilino]butanoic acid
PubChem CID22742084
Molecular FormulaC22H34N2O6
Molecular Weight422.52 g/mol
Exact Mass422.24
IUPAC Name4-[4-acetamido-N-(4-ethoxy-4-oxobutyl)-3-(2-methylpropoxy)anilino]butanoic acid
SMILESCCOC(=O)CCCN(CCCC(=O)O)c1ccc(NC(C)=O)c(OCC(C)C)c1
InChIInChI=1S/C22H34N2O6/c1-5-29-22(28)9-7-13-24(12-6-8-21(26)27)18-10-11-19(23-17(4)25)20(14-18)30-15-16(2)3/h10-11,14,16H,5-9,12-13,15H2,1-4H3,(H,23,25)(H,26,27)
InChIKeyYPSVNNAOWGLMLO-UHFFFAOYSA-N
XLogP3.69
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-acetamido-N-(4-methoxy-4-oxobutyl)-3-(3,5,5-trimethylhexoxy)anilino]butanoic acid
CID 22742078
ethyl 4-(2-acetamido-N-acetyl-5-fluoroanilino)butanoate
CID 170597215
3-[N-ethyl-4-(2-methylpropoxy)anilino]propanoic acid
CID 82318812
4-[4-[[4-carbamoyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)anilino]-4-oxobutanoic acid
CID 54755618
N-[5-(dibutylamino)-2-methylphenyl]acetamide
CID 148976423
5-ethoxy-5-oxopentanoic acid;pentanedioic acid
CID 161278417
4-(4-ethoxy-3-fluoro-N-methylanilino)butanoic acid
CID 115218534
4-[N-(2-carboxyethyl)-3,4-difluoroanilino]butanoic acid
CID 82320137
3-[N-[3-(dimethylamino)propyl]-4-ethoxyanilino]propanoic acid
CID 82319961
2-(N-(3-ethoxy-3-oxopropyl)-3,4-dimethylanilino)acetic acid
CID 23053111
3-(N-butyl-4-ethoxycarbonylanilino)propanoic acid
CID 82317929
23-ethoxy-23-oxotricosanoic acid
CID 67326593

Frequently Asked Questions

What is the IUPAC name of 4-[4-acetamido-N-(4-ethoxy-4-oxobutyl)-3-(2-methylpropoxy)anilino]butanoic acid?
The IUPAC name of 4-[4-acetamido-N-(4-ethoxy-4-oxobutyl)-3-(2-methylpropoxy)anilino]butanoic acid (CID 22742084) is 4-[4-acetamido-N-(4-ethoxy-4-oxobutyl)-3-(2-methylpropoxy)anilino]butanoic acid.
What is the SMILES notation for 4-[4-acetamido-N-(4-ethoxy-4-oxobutyl)-3-(2-methylpropoxy)anilino]butanoic acid?
The canonical SMILES for 4-[4-acetamido-N-(4-ethoxy-4-oxobutyl)-3-(2-methylpropoxy)anilino]butanoic acid is CCOC(=O)CCCN(CCCC(=O)O)c1ccc(NC(C)=O)c(OCC(C)C)c1.
What is the InChIKey of 4-[4-acetamido-N-(4-ethoxy-4-oxobutyl)-3-(2-methylpropoxy)anilino]butanoic acid?
The InChIKey is YPSVNNAOWGLMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O6/c1-5-29-22(28)9-7-13-24(12-6-8-21(26)27)18-10-11-19(23-17(4)25)20(14-18)30-15-16(2)3/h10-11,14,16H,5-9,12-13,15H2,1-4H3,(H,23,25)(H,26,27).
What are the key properties of 4-[4-acetamido-N-(4-ethoxy-4-oxobutyl)-3-(2-methylpropoxy)anilino]butanoic acid?
4-[4-acetamido-N-(4-ethoxy-4-oxobutyl)-3-(2-methylpropoxy)anilino]butanoic acid has a molecular weight of 422.52 g/mol, XLogP of 3.69, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-acetamido-N-(4-ethoxy-4-oxobutyl)-3-(2-methylpropoxy)anilino]butanoic acid is sourced from PubChem (CID 22742084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).