4-oxo-4-[[6-(pentylamino)-3-pyridinyl]amino]butanoic acid

C14H21N3O3 — CID 39178036

IUPAC4-oxo-4-[[6-(pentylamino)-3-pyridinyl]amino]butanoic acid
SMILESCCCCCNc1ccc(NC(=O)CCC(=O)O)cn1
InChIInChI=1S/C14H21N3O3/c1-2-3-4-9-15-12-6-5-11(10-16-12)17-13(18)7-8-14(19)20/h5-6,10H,2-4,7-9H2,1H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyNYBNKFRGZNXFOT-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.49
Rot. Bonds9

About 4-oxo-4-[[6-(pentylamino)-3-pyridinyl]amino]butanoic acid

4-oxo-4-[[6-(pentylamino)-3-pyridinyl]amino]butanoic acid (PubChem CID 39178036) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-oxo-4-[[6-(pentylamino)-3-pyridinyl]amino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[[6-(pentylamino)-3-pyridinyl]amino]butanoic acid
PubChem CID39178036
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name4-oxo-4-[[6-(pentylamino)-3-pyridinyl]amino]butanoic acid
SMILESCCCCCNc1ccc(NC(=O)CCC(=O)O)cn1
InChIInChI=1S/C14H21N3O3/c1-2-3-4-9-15-12-6-5-11(10-16-12)17-13(18)7-8-14(19)20/h5-6,10H,2-4,7-9H2,1H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyNYBNKFRGZNXFOT-UHFFFAOYSA-N
XLogP2.49
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(butylamino)-3-pyridinyl]acetamide
CID 113009439
N-[6-(pentanoylamino)-3-pyridinyl]pentanamide
CID 649725
N-[6-(pentylamino)-3-pyridinyl]-2-thiophen-2-ylacetamide
CID 113015222
N-[6-(2-hydroxyethylamino)-3-pyridinyl]butanamide
CID 28903424
N-[6-(3-methoxypropylamino)-3-pyridinyl]butanamide
CID 113010443
N-[6-(3-methylbutylamino)-3-pyridinyl]pentanamide
CID 113015062
N-[6-(butylamino)-3-pyridinyl]-3-methylbutanamide
CID 113009445
4-[[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]amino]-4-oxobutanoic acid
CID 39178028
4-[[5-[3-(dimethylamino)propylamino]-2-pyridinyl]amino]-4-oxobutanoic acid
CID 39187475
4-[[5-(3-methoxypropylamino)-2-pyridinyl]amino]-4-oxobutanoic acid
CID 39187377
2-amino-N-[5-(pentylamino)-2-pyridinyl]acetamide
CID 39178282
N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]butanamide
CID 113010701

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[[6-(pentylamino)-3-pyridinyl]amino]butanoic acid?
The IUPAC name of 4-oxo-4-[[6-(pentylamino)-3-pyridinyl]amino]butanoic acid (CID 39178036) is 4-oxo-4-[[6-(pentylamino)-3-pyridinyl]amino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[[6-(pentylamino)-3-pyridinyl]amino]butanoic acid?
The canonical SMILES for 4-oxo-4-[[6-(pentylamino)-3-pyridinyl]amino]butanoic acid is CCCCCNc1ccc(NC(=O)CCC(=O)O)cn1.
What is the InChIKey of 4-oxo-4-[[6-(pentylamino)-3-pyridinyl]amino]butanoic acid?
The InChIKey is NYBNKFRGZNXFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-2-3-4-9-15-12-6-5-11(10-16-12)17-13(18)7-8-14(19)20/h5-6,10H,2-4,7-9H2,1H3,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 4-oxo-4-[[6-(pentylamino)-3-pyridinyl]amino]butanoic acid?
4-oxo-4-[[6-(pentylamino)-3-pyridinyl]amino]butanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.49, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[[6-(pentylamino)-3-pyridinyl]amino]butanoic acid is sourced from PubChem (CID 39178036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).