3-[(1,5-dimethylpyrrole-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid

C16H26N2O4 — CID 119208438

IUPAC3-[(1,5-dimethylpyrrole-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
SMILESCCOCCCN(CC(C)C(=O)O)C(=O)c1ccc(C)n1C
InChIInChI=1S/C16H26N2O4/c1-5-22-10-6-9-18(11-12(2)16(20)21)15(19)14-8-7-13(3)17(14)4/h7-8,12H,5-6,9-11H2,1-4H3,(H,20,21)
InChIKeyTXXVUCMWDCGPMQ-UHFFFAOYSA-N
MW310.39 g/mol
LogP1.92
Rot. Bonds9

About 3-[(1,5-dimethylpyrrole-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid

3-[(1,5-dimethylpyrrole-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid (PubChem CID 119208438) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is 3-[(1,5-dimethylpyrrole-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(1,5-dimethylpyrrole-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
PubChem CID119208438
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Name3-[(1,5-dimethylpyrrole-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
SMILESCCOCCCN(CC(C)C(=O)O)C(=O)c1ccc(C)n1C
InChIInChI=1S/C16H26N2O4/c1-5-22-10-6-9-18(11-12(2)16(20)21)15(19)14-8-7-13(3)17(14)4/h7-8,12H,5-6,9-11H2,1-4H3,(H,20,21)
InChIKeyTXXVUCMWDCGPMQ-UHFFFAOYSA-N
XLogP1.92
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.92
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-(1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 119208607
3-[3-ethoxypropyl-(3-methylthiophene-2-carbonyl)amino]-2-methylpropanoic acid
CID 119208280
3-[acetyl(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 82323212
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-[3-ethoxypropyl-(3-methylpyridine-2-carbonyl)amino]-2-methylpropanoic acid
CID 120520296
3-[3-ethoxypropyl-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]-2-methylpropanoic acid
CID 119208559
3-[3-ethoxypropyl-(4-fluoro-3-methoxybenzoyl)amino]-2-methylpropanoic acid
CID 120520259
3-[(5-chloropyridine-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 120520331
3-[3-ethoxypropyl-(3-pyrrol-1-ylbenzoyl)amino]-2-methylpropanoic acid
CID 119208614
3-[3-ethoxypropyl-(7-fluoro-2-methylquinoline-3-carbonyl)amino]-2-methylpropanoic acid
CID 119208299
3-[3-ethoxypropyl-[1-(4-methylphenyl)triazole-4-carbonyl]amino]-2-methylpropanoic acid
CID 119208566

Frequently Asked Questions

What is the IUPAC name of 3-[(1,5-dimethylpyrrole-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[(1,5-dimethylpyrrole-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid (CID 119208438) is 3-[(1,5-dimethylpyrrole-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(1,5-dimethylpyrrole-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(1,5-dimethylpyrrole-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid is CCOCCCN(CC(C)C(=O)O)C(=O)c1ccc(C)n1C.
What is the InChIKey of 3-[(1,5-dimethylpyrrole-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid?
The InChIKey is TXXVUCMWDCGPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-5-22-10-6-9-18(11-12(2)16(20)21)15(19)14-8-7-13(3)17(14)4/h7-8,12H,5-6,9-11H2,1-4H3,(H,20,21).
What are the key properties of 3-[(1,5-dimethylpyrrole-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid?
3-[(1,5-dimethylpyrrole-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid has a molecular weight of 310.39 g/mol, XLogP of 1.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,5-dimethylpyrrole-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 119208438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).