2-[[benzyl(hydroxy)phosphoryl]methyl]-3-pyridin-4-ylpropanoic acid

C16H18NO4P — CID 18472786

IUPAC2-[[benzyl(hydroxy)phosphoryl]methyl]-3-pyridin-4-ylpropanoic acid
SMILESO=C(O)C(Cc1ccncc1)CP(=O)(O)Cc1ccccc1
InChIInChI=1S/C16H18NO4P/c18-16(19)15(10-13-6-8-17-9-7-13)12-22(20,21)11-14-4-2-1-3-5-14/h1-9,15H,10-12H2,(H,18,19)(H,20,21)
InChIKeyAXKAFOVFQOYANW-UHFFFAOYSA-N
MW319.30 g/mol
LogP2.80
Rot. Bonds7

About 2-[[benzyl(hydroxy)phosphoryl]methyl]-3-pyridin-4-ylpropanoic acid

2-[[benzyl(hydroxy)phosphoryl]methyl]-3-pyridin-4-ylpropanoic acid (PubChem CID 18472786) has the molecular formula C16H18NO4P and a molecular weight of 319.30 g/mol. Its IUPAC name is 2-[[benzyl(hydroxy)phosphoryl]methyl]-3-pyridin-4-ylpropanoic acid.

Molecular Properties

Compound Name2-[[benzyl(hydroxy)phosphoryl]methyl]-3-pyridin-4-ylpropanoic acid
PubChem CID18472786
Molecular FormulaC16H18NO4P
Molecular Weight319.30 g/mol
Exact Mass319.10
IUPAC Name2-[[benzyl(hydroxy)phosphoryl]methyl]-3-pyridin-4-ylpropanoic acid
SMILESO=C(O)C(Cc1ccncc1)CP(=O)(O)Cc1ccccc1
InChIInChI=1S/C16H18NO4P/c18-16(19)15(10-13-6-8-17-9-7-13)12-22(20,21)11-14-4-2-1-3-5-14/h1-9,15H,10-12H2,(H,18,19)(H,20,21)
InChIKeyAXKAFOVFQOYANW-UHFFFAOYSA-N
XLogP2.80
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[ethyl(hydroxy)phosphoryl]methyl]-3-(4-phenylphenyl)propanoic acid
CID 90197101
2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy(naphthalen-2-ylmethyl)phosphoryl]propanoic acid
CID 68804424
(2R,4R)-2-amino-4-(pyridin-4-ylmethyl)pentanedioic acid
CID 25418979
(2R)-2-[[(1-acetamido-2-phenylethyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid
CID 11406618
2-[[benzyl(hydroxy)phosphoryl]methyl]-4-naphthalen-1-ylhexanoic acid
CID 22617656
azane;2-benzyl-3-hydroxypropanoic acid
CID 70116076
2-benzyl-3-iodopropanoic acid
CID 1542
pyridin-4-ylmethylphosphonic acid;hydrate
CID 146680243
2-benzamido-3-pyridin-4-ylpropanoic acid
CID 19602413
3-phenyl-2-[(2-pyridin-4-ylacetyl)amino]propanoic acid
CID 16785065
2-[(3-hydroxyphenyl)methyl]-3-phosphonopropanoic acid
CID 11065160
2-[[2-benzyl-3-[butyl(hydroxy)phosphoryl]propanoyl]amino]propanoic acid
CID 70445901

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(hydroxy)phosphoryl]methyl]-3-pyridin-4-ylpropanoic acid?
The IUPAC name of 2-[[benzyl(hydroxy)phosphoryl]methyl]-3-pyridin-4-ylpropanoic acid (CID 18472786) is 2-[[benzyl(hydroxy)phosphoryl]methyl]-3-pyridin-4-ylpropanoic acid.
What is the SMILES notation for 2-[[benzyl(hydroxy)phosphoryl]methyl]-3-pyridin-4-ylpropanoic acid?
The canonical SMILES for 2-[[benzyl(hydroxy)phosphoryl]methyl]-3-pyridin-4-ylpropanoic acid is O=C(O)C(Cc1ccncc1)CP(=O)(O)Cc1ccccc1.
What is the InChIKey of 2-[[benzyl(hydroxy)phosphoryl]methyl]-3-pyridin-4-ylpropanoic acid?
The InChIKey is AXKAFOVFQOYANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18NO4P/c18-16(19)15(10-13-6-8-17-9-7-13)12-22(20,21)11-14-4-2-1-3-5-14/h1-9,15H,10-12H2,(H,18,19)(H,20,21).
What are the key properties of 2-[[benzyl(hydroxy)phosphoryl]methyl]-3-pyridin-4-ylpropanoic acid?
2-[[benzyl(hydroxy)phosphoryl]methyl]-3-pyridin-4-ylpropanoic acid has a molecular weight of 319.30 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(hydroxy)phosphoryl]methyl]-3-pyridin-4-ylpropanoic acid is sourced from PubChem (CID 18472786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).