3-[hydroxy(pyridin-2-ylmethyl)phosphoryl]-2-phenylpropanoic acid

C15H16NO4P — CID 18472794

IUPAC3-[hydroxy(pyridin-2-ylmethyl)phosphoryl]-2-phenylpropanoic acid
SMILESO=C(O)C(CP(=O)(O)Cc1ccccn1)c1ccccc1
InChIInChI=1S/C15H16NO4P/c17-15(18)14(12-6-2-1-3-7-12)11-21(19,20)10-13-8-4-5-9-16-13/h1-9,14H,10-11H2,(H,17,18)(H,19,20)
InChIKeyTXZFTXVTRAESKJ-UHFFFAOYSA-N
MW305.27 g/mol
LogP2.72
Rot. Bonds6

About 3-[hydroxy(pyridin-2-ylmethyl)phosphoryl]-2-phenylpropanoic acid

3-[hydroxy(pyridin-2-ylmethyl)phosphoryl]-2-phenylpropanoic acid (PubChem CID 18472794) has the molecular formula C15H16NO4P and a molecular weight of 305.27 g/mol. Its IUPAC name is 3-[hydroxy(pyridin-2-ylmethyl)phosphoryl]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[hydroxy(pyridin-2-ylmethyl)phosphoryl]-2-phenylpropanoic acid
PubChem CID18472794
Molecular FormulaC15H16NO4P
Molecular Weight305.27 g/mol
Exact Mass305.08
IUPAC Name3-[hydroxy(pyridin-2-ylmethyl)phosphoryl]-2-phenylpropanoic acid
SMILESO=C(O)C(CP(=O)(O)Cc1ccccn1)c1ccccc1
InChIInChI=1S/C15H16NO4P/c17-15(18)14(12-6-2-1-3-7-12)11-21(19,20)10-13-8-4-5-9-16-13/h1-9,14H,10-11H2,(H,17,18)(H,19,20)
InChIKeyTXZFTXVTRAESKJ-UHFFFAOYSA-N
XLogP2.72
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 52.72
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

3-[butyl(hydroxy)phosphoryl]-2-phenylpropanoic acid
CID 18472835
3-[hydroxy(phenyl)phosphoryl]-2-phenylpropanoic acid
CID 18472890
2,3-dihydroxybutanedioic acid;pyridin-2-ylmethanol
CID 70556575
benzyl-[(2R)-2-hydroxy-3-(pyridin-2-ylmethylamino)propyl]phosphinic acid
CID 67791611
N-cyclopentyl-2-phenyl-3-pyridin-2-ylpropanamide
CID 110407019
1-(4-acetylpiperazin-1-yl)-2-phenyl-3-pyridin-2-ylpropan-1-one
CID 110408656
(1-phenyl-2-pyridin-2-ylethyl)carbamic acid
CID 134541861
2-phenyl-3-pyridin-2-yl-N-(pyridin-2-ylmethyl)propanamide
CID 110410528
2-hydroxy-3-pyridin-2-ylpropanoic acid chloride
CID 5351816
ethoxy(pyridin-2-ylmethyl)phosphinic acid
CID 86045425
4-pyridin-2-yl-2-(2-pyridin-2-ylethyl)butanoic acid
CID 54563679
2-ethylpropanedioic acid;platinum;pyridin-2-ylmethanamine
CID 11980320

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(pyridin-2-ylmethyl)phosphoryl]-2-phenylpropanoic acid?
The IUPAC name of 3-[hydroxy(pyridin-2-ylmethyl)phosphoryl]-2-phenylpropanoic acid (CID 18472794) is 3-[hydroxy(pyridin-2-ylmethyl)phosphoryl]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[hydroxy(pyridin-2-ylmethyl)phosphoryl]-2-phenylpropanoic acid?
The canonical SMILES for 3-[hydroxy(pyridin-2-ylmethyl)phosphoryl]-2-phenylpropanoic acid is O=C(O)C(CP(=O)(O)Cc1ccccn1)c1ccccc1.
What is the InChIKey of 3-[hydroxy(pyridin-2-ylmethyl)phosphoryl]-2-phenylpropanoic acid?
The InChIKey is TXZFTXVTRAESKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16NO4P/c17-15(18)14(12-6-2-1-3-7-12)11-21(19,20)10-13-8-4-5-9-16-13/h1-9,14H,10-11H2,(H,17,18)(H,19,20).
What are the key properties of 3-[hydroxy(pyridin-2-ylmethyl)phosphoryl]-2-phenylpropanoic acid?
3-[hydroxy(pyridin-2-ylmethyl)phosphoryl]-2-phenylpropanoic acid has a molecular weight of 305.27 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(pyridin-2-ylmethyl)phosphoryl]-2-phenylpropanoic acid is sourced from PubChem (CID 18472794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).