3-(4-aminobutyl)-4-hydroxy-4-oxo-1-[(6-oxo-1H-pyridin-3-yl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid

C15H24N3O5P — CID 137441715

IUPAC3-(4-aminobutyl)-4-hydroxy-4-oxo-1-[(6-oxo-1H-pyridin-3-yl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid
SMILESNCCCCC1(C(=O)O)CN(Cc2ccc(=O)[nH]c2)CCP1(=O)O
InChIInChI=1S/C15H24N3O5P/c16-6-2-1-5-15(14(20)21)11-18(7-8-24(15,22)23)10-12-3-4-13(19)17-9-12/h3-4,9H,1-2,5-8,10-11,16H2,(H,17,19)(H,20,21)(H,22,23)
InChIKeyPJISITNCYDMXAQ-UHFFFAOYSA-N
MW357.35 g/mol
LogP0.41
Rot. Bonds7

About 3-(4-aminobutyl)-4-hydroxy-4-oxo-1-[(6-oxo-1H-pyridin-3-yl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid

3-(4-aminobutyl)-4-hydroxy-4-oxo-1-[(6-oxo-1H-pyridin-3-yl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid (PubChem CID 137441715) has the molecular formula C15H24N3O5P and a molecular weight of 357.35 g/mol. Its IUPAC name is 3-(4-aminobutyl)-4-hydroxy-4-oxo-1-[(6-oxo-1H-pyridin-3-yl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid.

Molecular Properties

Compound Name3-(4-aminobutyl)-4-hydroxy-4-oxo-1-[(6-oxo-1H-pyridin-3-yl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid
PubChem CID137441715
Molecular FormulaC15H24N3O5P
Molecular Weight357.35 g/mol
Exact Mass357.15
IUPAC Name3-(4-aminobutyl)-4-hydroxy-4-oxo-1-[(6-oxo-1H-pyridin-3-yl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid
SMILESNCCCCC1(C(=O)O)CN(Cc2ccc(=O)[nH]c2)CCP1(=O)O
InChIInChI=1S/C15H24N3O5P/c16-6-2-1-5-15(14(20)21)11-18(7-8-24(15,22)23)10-12-3-4-13(19)17-9-12/h3-4,9H,1-2,5-8,10-11,16H2,(H,17,19)(H,20,21)(H,22,23)
InChIKeyPJISITNCYDMXAQ-UHFFFAOYSA-N
XLogP0.41
TPSA136.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutyl)-4-hydroxy-4-oxo-1-[(6-oxo-1H-pyridin-3-yl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid?
The IUPAC name of 3-(4-aminobutyl)-4-hydroxy-4-oxo-1-[(6-oxo-1H-pyridin-3-yl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid (CID 137441715) is 3-(4-aminobutyl)-4-hydroxy-4-oxo-1-[(6-oxo-1H-pyridin-3-yl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid.
What is the SMILES notation for 3-(4-aminobutyl)-4-hydroxy-4-oxo-1-[(6-oxo-1H-pyridin-3-yl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid?
The canonical SMILES for 3-(4-aminobutyl)-4-hydroxy-4-oxo-1-[(6-oxo-1H-pyridin-3-yl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid is NCCCCC1(C(=O)O)CN(Cc2ccc(=O)[nH]c2)CCP1(=O)O.
What is the InChIKey of 3-(4-aminobutyl)-4-hydroxy-4-oxo-1-[(6-oxo-1H-pyridin-3-yl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid?
The InChIKey is PJISITNCYDMXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N3O5P/c16-6-2-1-5-15(14(20)21)11-18(7-8-24(15,22)23)10-12-3-4-13(19)17-9-12/h3-4,9H,1-2,5-8,10-11,16H2,(H,17,19)(H,20,21)(H,22,23).
What are the key properties of 3-(4-aminobutyl)-4-hydroxy-4-oxo-1-[(6-oxo-1H-pyridin-3-yl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid?
3-(4-aminobutyl)-4-hydroxy-4-oxo-1-[(6-oxo-1H-pyridin-3-yl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid has a molecular weight of 357.35 g/mol, XLogP of 0.41, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutyl)-4-hydroxy-4-oxo-1-[(6-oxo-1H-pyridin-3-yl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid is sourced from PubChem (CID 137441715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).