3-[3-ethoxypropyl-(1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid

C15H24N2O4 — CID 119208607

IUPAC3-[3-ethoxypropyl-(1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
SMILESCCOCCCN(CC(C)C(=O)O)C(=O)c1cccn1C
InChIInChI=1S/C15H24N2O4/c1-4-21-10-6-9-17(11-12(2)15(19)20)14(18)13-7-5-8-16(13)3/h5,7-8,12H,4,6,9-11H2,1-3H3,(H,19,20)
InChIKeyYRXBTPBISJTYTR-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.61
Rot. Bonds9

About 3-[3-ethoxypropyl-(1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid

3-[3-ethoxypropyl-(1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid (PubChem CID 119208607) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-[3-ethoxypropyl-(1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-ethoxypropyl-(1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
PubChem CID119208607
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name3-[3-ethoxypropyl-(1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
SMILESCCOCCCN(CC(C)C(=O)O)C(=O)c1cccn1C
InChIInChI=1S/C15H24N2O4/c1-4-21-10-6-9-17(11-12(2)15(19)20)14(18)13-7-5-8-16(13)3/h5,7-8,12H,4,6,9-11H2,1-3H3,(H,19,20)
InChIKeyYRXBTPBISJTYTR-UHFFFAOYSA-N
XLogP1.61
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.61
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-[(1,5-dimethylpyrrole-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 119208438
3-[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 119208279
3-[3-ethoxypropyl-(3-pyrrol-1-ylbenzoyl)amino]-2-methylpropanoic acid
CID 119208614
3-[3-ethoxypropyl-(3-methylthiophene-2-carbonyl)amino]-2-methylpropanoic acid
CID 119208280
3-[3-ethoxypropyl-(1-methylpyrazole-4-carbonyl)amino]-2-methylpropanoic acid
CID 119208314
3-[3-ethoxypropyl(pyrazolo[1,5-a]pyridine-3-carbonyl)amino]-2-methylpropanoic acid
CID 119208272
3-[3-ethoxypropyl-(3-methylpyridine-2-carbonyl)amino]-2-methylpropanoic acid
CID 120520296
3-[acetyl(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 82323212
3-[3-ethoxypropyl-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)amino]-2-methylpropanoic acid
CID 120520336
3-[3-ethoxypropyl(1H-indole-2-carbonyl)amino]-2-methylpropanoic acid
CID 119208402
3-[3-ethoxypropyl(1H-indole-6-carbonyl)amino]-2-methylpropanoic acid
CID 119208488
3-[3-ethoxypropyl-(2-thiophen-2-ylacetyl)amino]-2-methylpropanoic acid
CID 119208406

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethoxypropyl-(1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[3-ethoxypropyl-(1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid (CID 119208607) is 3-[3-ethoxypropyl-(1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-ethoxypropyl-(1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-ethoxypropyl-(1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid is CCOCCCN(CC(C)C(=O)O)C(=O)c1cccn1C.
What is the InChIKey of 3-[3-ethoxypropyl-(1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid?
The InChIKey is YRXBTPBISJTYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-4-21-10-6-9-17(11-12(2)15(19)20)14(18)13-7-5-8-16(13)3/h5,7-8,12H,4,6,9-11H2,1-3H3,(H,19,20).
What are the key properties of 3-[3-ethoxypropyl-(1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid?
3-[3-ethoxypropyl-(1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid has a molecular weight of 296.37 g/mol, XLogP of 1.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethoxypropyl-(1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 119208607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).