3-(4-aminobutyl)-4-hydroxy-1-[[2-(3-methylimidazol-4-yl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid

C20H29N4O4P — CID 137441696

IUPAC3-(4-aminobutyl)-4-hydroxy-1-[[2-(3-methylimidazol-4-yl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid
SMILESCn1cncc1-c1ccccc1CN1CCP(=O)(O)C(CCCCN)(C(=O)O)C1
InChIInChI=1S/C20H29N4O4P/c1-23-15-22-12-18(23)17-7-3-2-6-16(17)13-24-10-11-29(27,28)20(14-24,19(25)26)8-4-5-9-21/h2-3,6-7,12,15H,4-5,8-11,13-14,21H2,1H3,(H,25,26)(H,27,28)
InChIKeyOFRSNKUMYDKANV-UHFFFAOYSA-N
MW420.45 g/mol
LogP2.13
Rot. Bonds8

About 3-(4-aminobutyl)-4-hydroxy-1-[[2-(3-methylimidazol-4-yl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid

3-(4-aminobutyl)-4-hydroxy-1-[[2-(3-methylimidazol-4-yl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid (PubChem CID 137441696) has the molecular formula C20H29N4O4P and a molecular weight of 420.45 g/mol. Its IUPAC name is 3-(4-aminobutyl)-4-hydroxy-1-[[2-(3-methylimidazol-4-yl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid.

Molecular Properties

Compound Name3-(4-aminobutyl)-4-hydroxy-1-[[2-(3-methylimidazol-4-yl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid
PubChem CID137441696
Molecular FormulaC20H29N4O4P
Molecular Weight420.45 g/mol
Exact Mass420.19
IUPAC Name3-(4-aminobutyl)-4-hydroxy-1-[[2-(3-methylimidazol-4-yl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid
SMILESCn1cncc1-c1ccccc1CN1CCP(=O)(O)C(CCCCN)(C(=O)O)C1
InChIInChI=1S/C20H29N4O4P/c1-23-15-22-12-18(23)17-7-3-2-6-16(17)13-24-10-11-29(27,28)20(14-24,19(25)26)8-4-5-9-21/h2-3,6-7,12,15H,4-5,8-11,13-14,21H2,1H3,(H,25,26)(H,27,28)
InChIKeyOFRSNKUMYDKANV-UHFFFAOYSA-N
XLogP2.13
TPSA121.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-1-[[2-(3-methylimidazol-4-yl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?
The IUPAC name of 3-(4-aminobutyl)-4-hydroxy-1-[[2-(3-methylimidazol-4-yl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid (CID 137441696) is 3-(4-aminobutyl)-4-hydroxy-1-[[2-(3-methylimidazol-4-yl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid.
What is the SMILES notation for 3-(4-aminobutyl)-4-hydroxy-1-[[2-(3-methylimidazol-4-yl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?
The canonical SMILES for 3-(4-aminobutyl)-4-hydroxy-1-[[2-(3-methylimidazol-4-yl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid is Cn1cncc1-c1ccccc1CN1CCP(=O)(O)C(CCCCN)(C(=O)O)C1.
What is the InChIKey of 3-(4-aminobutyl)-4-hydroxy-1-[[2-(3-methylimidazol-4-yl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?
The InChIKey is OFRSNKUMYDKANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N4O4P/c1-23-15-22-12-18(23)17-7-3-2-6-16(17)13-24-10-11-29(27,28)20(14-24,19(25)26)8-4-5-9-21/h2-3,6-7,12,15H,4-5,8-11,13-14,21H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 3-(4-aminobutyl)-4-hydroxy-1-[[2-(3-methylimidazol-4-yl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?
3-(4-aminobutyl)-4-hydroxy-1-[[2-(3-methylimidazol-4-yl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid has a molecular weight of 420.45 g/mol, XLogP of 2.13, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutyl)-4-hydroxy-1-[[2-(3-methylimidazol-4-yl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid is sourced from PubChem (CID 137441696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).