3-[3-ethoxypropyl-(3-pyrrol-1-ylbenzoyl)amino]-2-methylpropanoic acid

C20H26N2O4 — CID 119208614

IUPAC3-[3-ethoxypropyl-(3-pyrrol-1-ylbenzoyl)amino]-2-methylpropanoic acid
SMILESCCOCCCN(CC(C)C(=O)O)C(=O)c1cccc(-n2cccc2)c1
InChIInChI=1S/C20H26N2O4/c1-3-26-13-7-12-22(15-16(2)20(24)25)19(23)17-8-6-9-18(14-17)21-10-4-5-11-21/h4-6,8-11,14,16H,3,7,12-13,15H2,1-2H3,(H,24,25)
InChIKeyCCVWVAVAUZZJAB-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.07
Rot. Bonds10

About 3-[3-ethoxypropyl-(3-pyrrol-1-ylbenzoyl)amino]-2-methylpropanoic acid

3-[3-ethoxypropyl-(3-pyrrol-1-ylbenzoyl)amino]-2-methylpropanoic acid (PubChem CID 119208614) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 3-[3-ethoxypropyl-(3-pyrrol-1-ylbenzoyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-ethoxypropyl-(3-pyrrol-1-ylbenzoyl)amino]-2-methylpropanoic acid
PubChem CID119208614
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name3-[3-ethoxypropyl-(3-pyrrol-1-ylbenzoyl)amino]-2-methylpropanoic acid
SMILESCCOCCCN(CC(C)C(=O)O)C(=O)c1cccc(-n2cccc2)c1
InChIInChI=1S/C20H26N2O4/c1-3-26-13-7-12-22(15-16(2)20(24)25)19(23)17-8-6-9-18(14-17)21-10-4-5-11-21/h4-6,8-11,14,16H,3,7,12-13,15H2,1-2H3,(H,24,25)
InChIKeyCCVWVAVAUZZJAB-UHFFFAOYSA-N
XLogP3.07
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-ethoxypropyl(1H-indole-6-carbonyl)amino]-2-methylpropanoic acid
CID 119208488
3-[3-ethoxypropyl-(1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 119208607
3-[3-ethoxypropyl-(4-fluoro-3-methoxybenzoyl)amino]-2-methylpropanoic acid
CID 120520259
3-[3-ethoxypropyl(pyrazolo[1,5-a]pyridine-3-carbonyl)amino]-2-methylpropanoic acid
CID 119208272
3-[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 119208279
3-[3-ethoxypropyl-(1-methylpyrazole-4-carbonyl)amino]-2-methylpropanoic acid
CID 119208314
3-[(1,5-dimethylpyrrole-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 119208438
3-[3-ethoxypropyl-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]-2-methylpropanoic acid
CID 119208559
3-[3-ethoxypropyl-(3-methylthiophene-2-carbonyl)amino]-2-methylpropanoic acid
CID 119208280
3-[3-ethoxypropyl(1H-indole-2-carbonyl)amino]-2-methylpropanoic acid
CID 119208402
3-[3-ethoxypropyl-(3-methylpyridine-2-carbonyl)amino]-2-methylpropanoic acid
CID 120520296
3-[acetyl(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 82323212

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethoxypropyl-(3-pyrrol-1-ylbenzoyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[3-ethoxypropyl-(3-pyrrol-1-ylbenzoyl)amino]-2-methylpropanoic acid (CID 119208614) is 3-[3-ethoxypropyl-(3-pyrrol-1-ylbenzoyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-ethoxypropyl-(3-pyrrol-1-ylbenzoyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-ethoxypropyl-(3-pyrrol-1-ylbenzoyl)amino]-2-methylpropanoic acid is CCOCCCN(CC(C)C(=O)O)C(=O)c1cccc(-n2cccc2)c1.
What is the InChIKey of 3-[3-ethoxypropyl-(3-pyrrol-1-ylbenzoyl)amino]-2-methylpropanoic acid?
The InChIKey is CCVWVAVAUZZJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-3-26-13-7-12-22(15-16(2)20(24)25)19(23)17-8-6-9-18(14-17)21-10-4-5-11-21/h4-6,8-11,14,16H,3,7,12-13,15H2,1-2H3,(H,24,25).
What are the key properties of 3-[3-ethoxypropyl-(3-pyrrol-1-ylbenzoyl)amino]-2-methylpropanoic acid?
3-[3-ethoxypropyl-(3-pyrrol-1-ylbenzoyl)amino]-2-methylpropanoic acid has a molecular weight of 358.44 g/mol, XLogP of 3.07, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethoxypropyl-(3-pyrrol-1-ylbenzoyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 119208614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).