4-[[5-(3-methoxypropylamino)-2-pyridinyl]amino]-4-oxobutanoic acid

C13H19N3O4 — CID 39187377

IUPAC4-[[5-(3-methoxypropylamino)-2-pyridinyl]amino]-4-oxobutanoic acid
SMILESCOCCCNc1ccc(NC(=O)CCC(=O)O)nc1
InChIInChI=1S/C13H19N3O4/c1-20-8-2-7-14-10-3-4-11(15-9-10)16-12(17)5-6-13(18)19/h3-4,9,14H,2,5-8H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyGGQADKRGGSGNLJ-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.33
Rot. Bonds9

About 4-[[5-(3-methoxypropylamino)-2-pyridinyl]amino]-4-oxobutanoic acid

4-[[5-(3-methoxypropylamino)-2-pyridinyl]amino]-4-oxobutanoic acid (PubChem CID 39187377) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-[[5-(3-methoxypropylamino)-2-pyridinyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[5-(3-methoxypropylamino)-2-pyridinyl]amino]-4-oxobutanoic acid
PubChem CID39187377
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name4-[[5-(3-methoxypropylamino)-2-pyridinyl]amino]-4-oxobutanoic acid
SMILESCOCCCNc1ccc(NC(=O)CCC(=O)O)nc1
InChIInChI=1S/C13H19N3O4/c1-20-8-2-7-14-10-3-4-11(15-9-10)16-12(17)5-6-13(18)19/h3-4,9,14H,2,5-8H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyGGQADKRGGSGNLJ-UHFFFAOYSA-N
XLogP1.33
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-[3-(dimethylamino)propylamino]-2-pyridinyl]amino]-4-oxobutanoic acid
CID 39187475
N-[6-(3-methoxypropylamino)-3-pyridinyl]butanamide
CID 113010443
N-[6-(3-methoxypropylamino)-3-pyridinyl]-3-phenoxypropanamide
CID 113010486
4-oxo-4-[[6-(pentylamino)-3-pyridinyl]amino]butanoic acid
CID 39178036
2-(3,4-dimethoxyphenyl)-N-[5-(3-methoxypropylamino)-2-pyridinyl]acetamide
CID 113025196
3-fluoro-N-[5-(3-methoxypropylamino)-2-pyridinyl]benzamide
CID 113025164
N-[5-(butylamino)-2-pyridinyl]-3-phenoxypropanamide
CID 113023996
4-tert-butyl-N-[6-(3-methoxypropylamino)-3-pyridinyl]benzamide
CID 113010472
4-amino-N-[5-[2-(4-methoxyphenoxy)ethylamino]-2-pyridinyl]butanamide
CID 82034205
N-[5-[3-(dimethylamino)propylamino]-2-pyridinyl]-3-phenoxypropanamide
CID 113025743
N-(3-methoxypropyl)-5-(3-methoxypropylamino)pyridine-2-carboxamide
CID 109184195
N-(4-acetamidophenyl)-6-(3-methoxypropylamino)pyridine-3-carboxamide
CID 109153217

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-methoxypropylamino)-2-pyridinyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[5-(3-methoxypropylamino)-2-pyridinyl]amino]-4-oxobutanoic acid (CID 39187377) is 4-[[5-(3-methoxypropylamino)-2-pyridinyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[5-(3-methoxypropylamino)-2-pyridinyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[5-(3-methoxypropylamino)-2-pyridinyl]amino]-4-oxobutanoic acid is COCCCNc1ccc(NC(=O)CCC(=O)O)nc1.
What is the InChIKey of 4-[[5-(3-methoxypropylamino)-2-pyridinyl]amino]-4-oxobutanoic acid?
The InChIKey is GGQADKRGGSGNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-20-8-2-7-14-10-3-4-11(15-9-10)16-12(17)5-6-13(18)19/h3-4,9,14H,2,5-8H2,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 4-[[5-(3-methoxypropylamino)-2-pyridinyl]amino]-4-oxobutanoic acid?
4-[[5-(3-methoxypropylamino)-2-pyridinyl]amino]-4-oxobutanoic acid has a molecular weight of 281.31 g/mol, XLogP of 1.33, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-methoxypropylamino)-2-pyridinyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 39187377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).