3-[(5-chloropyridine-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid

C15H21ClN2O4 — CID 120520331

IUPAC3-[(5-chloropyridine-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
SMILESCCOCCCN(CC(C)C(=O)O)C(=O)c1ccc(Cl)cn1
InChIInChI=1S/C15H21ClN2O4/c1-3-22-8-4-7-18(10-11(2)15(20)21)14(19)13-6-5-12(16)9-17-13/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,20,21)
InChIKeyRDOFXEBUIFUYFD-UHFFFAOYSA-N
MW328.80 g/mol
LogP2.32
Rot. Bonds9

About 3-[(5-chloropyridine-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid

3-[(5-chloropyridine-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid (PubChem CID 120520331) has the molecular formula C15H21ClN2O4 and a molecular weight of 328.80 g/mol. Its IUPAC name is 3-[(5-chloropyridine-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5-chloropyridine-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
PubChem CID120520331
Molecular FormulaC15H21ClN2O4
Molecular Weight328.80 g/mol
Exact Mass328.12
IUPAC Name3-[(5-chloropyridine-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
SMILESCCOCCCN(CC(C)C(=O)O)C(=O)c1ccc(Cl)cn1
InChIInChI=1S/C15H21ClN2O4/c1-3-22-8-4-7-18(10-11(2)15(20)21)14(19)13-6-5-12(16)9-17-13/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,20,21)
InChIKeyRDOFXEBUIFUYFD-UHFFFAOYSA-N
XLogP2.32
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 52.32
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-[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 119208279
3-[3-ethoxypropyl-(4-fluoro-3-methoxybenzoyl)amino]-2-methylpropanoic acid
CID 120520259
3-[3-ethoxypropyl-(3-methylpyridine-2-carbonyl)amino]-2-methylpropanoic acid
CID 120520296
3-[3-ethoxypropyl-(3-methylthiophene-2-carbonyl)amino]-2-methylpropanoic acid
CID 119208280
3-[3-ethoxypropyl-(5-ethyl-1,3-oxazole-4-carbonyl)amino]-2-methylpropanoic acid
CID 119208459
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-[acetyl(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 82323212
3-[3-ethoxypropyl-[1-(4-methylphenyl)triazole-4-carbonyl]amino]-2-methylpropanoic acid
CID 119208566
3-[3-ethoxypropyl-(1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 119208607
3-[3-ethoxypropyl(pyrazolo[1,5-a]pyridine-3-carbonyl)amino]-2-methylpropanoic acid
CID 119208272
5-chloro-N-ethyl-N-(3-hydroxypropyl)pyridine-2-carboxamide
CID 115771489

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloropyridine-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[(5-chloropyridine-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid (CID 120520331) is 3-[(5-chloropyridine-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5-chloropyridine-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(5-chloropyridine-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid is CCOCCCN(CC(C)C(=O)O)C(=O)c1ccc(Cl)cn1.
What is the InChIKey of 3-[(5-chloropyridine-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid?
The InChIKey is RDOFXEBUIFUYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O4/c1-3-22-8-4-7-18(10-11(2)15(20)21)14(19)13-6-5-12(16)9-17-13/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,20,21).
What are the key properties of 3-[(5-chloropyridine-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid?
3-[(5-chloropyridine-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid has a molecular weight of 328.80 g/mol, XLogP of 2.32, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloropyridine-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 120520331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).