3-(4-aminobutyl)-4-hydroxy-4-oxo-1-[(2-pyrimidin-5-ylphenyl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid

C20H27N4O4P — CID 137441893

IUPAC3-(4-aminobutyl)-4-hydroxy-4-oxo-1-[(2-pyrimidin-5-ylphenyl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid
SMILESNCCCCC1(C(=O)O)CN(Cc2ccccc2-c2cncnc2)CCP1(=O)O
InChIInChI=1S/C20H27N4O4P/c21-8-4-3-7-20(19(25)26)14-24(9-10-29(20,27)28)13-16-5-1-2-6-18(16)17-11-22-15-23-12-17/h1-2,5-6,11-12,15H,3-4,7-10,13-14,21H2,(H,25,26)(H,27,28)
InChIKeyPNESMYMKIXRGDJ-UHFFFAOYSA-N
MW418.43 g/mol
LogP2.18
Rot. Bonds8

About 3-(4-aminobutyl)-4-hydroxy-4-oxo-1-[(2-pyrimidin-5-ylphenyl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid

3-(4-aminobutyl)-4-hydroxy-4-oxo-1-[(2-pyrimidin-5-ylphenyl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid (PubChem CID 137441893) has the molecular formula C20H27N4O4P and a molecular weight of 418.43 g/mol. Its IUPAC name is 3-(4-aminobutyl)-4-hydroxy-4-oxo-1-[(2-pyrimidin-5-ylphenyl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid.

Molecular Properties

Compound Name3-(4-aminobutyl)-4-hydroxy-4-oxo-1-[(2-pyrimidin-5-ylphenyl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid
PubChem CID137441893
Molecular FormulaC20H27N4O4P
Molecular Weight418.43 g/mol
Exact Mass418.18
IUPAC Name3-(4-aminobutyl)-4-hydroxy-4-oxo-1-[(2-pyrimidin-5-ylphenyl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid
SMILESNCCCCC1(C(=O)O)CN(Cc2ccccc2-c2cncnc2)CCP1(=O)O
InChIInChI=1S/C20H27N4O4P/c21-8-4-3-7-20(19(25)26)14-24(9-10-29(20,27)28)13-16-5-1-2-6-18(16)17-11-22-15-23-12-17/h1-2,5-6,11-12,15H,3-4,7-10,13-14,21H2,(H,25,26)(H,27,28)
InChIKeyPNESMYMKIXRGDJ-UHFFFAOYSA-N
XLogP2.18
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 52.18
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-4-oxo-1-[(2-pyrimidin-5-ylphenyl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid?
The IUPAC name of 3-(4-aminobutyl)-4-hydroxy-4-oxo-1-[(2-pyrimidin-5-ylphenyl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid (CID 137441893) is 3-(4-aminobutyl)-4-hydroxy-4-oxo-1-[(2-pyrimidin-5-ylphenyl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid.
What is the SMILES notation for 3-(4-aminobutyl)-4-hydroxy-4-oxo-1-[(2-pyrimidin-5-ylphenyl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid?
The canonical SMILES for 3-(4-aminobutyl)-4-hydroxy-4-oxo-1-[(2-pyrimidin-5-ylphenyl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid is NCCCCC1(C(=O)O)CN(Cc2ccccc2-c2cncnc2)CCP1(=O)O.
What is the InChIKey of 3-(4-aminobutyl)-4-hydroxy-4-oxo-1-[(2-pyrimidin-5-ylphenyl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid?
The InChIKey is PNESMYMKIXRGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N4O4P/c21-8-4-3-7-20(19(25)26)14-24(9-10-29(20,27)28)13-16-5-1-2-6-18(16)17-11-22-15-23-12-17/h1-2,5-6,11-12,15H,3-4,7-10,13-14,21H2,(H,25,26)(H,27,28).
What are the key properties of 3-(4-aminobutyl)-4-hydroxy-4-oxo-1-[(2-pyrimidin-5-ylphenyl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid?
3-(4-aminobutyl)-4-hydroxy-4-oxo-1-[(2-pyrimidin-5-ylphenyl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid has a molecular weight of 418.43 g/mol, XLogP of 2.18, 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-4-oxo-1-[(2-pyrimidin-5-ylphenyl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid is sourced from PubChem (CID 137441893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).