3-[ethyl(hydroxy)phosphoryl]-2-phenyl-3-pyridin-3-ylpropanoic acid

C16H18NO4P — CID 57212718

IUPAC3-[ethyl(hydroxy)phosphoryl]-2-phenyl-3-pyridin-3-ylpropanoic acid
SMILESCCP(=O)(O)C(c1cccnc1)C(C(=O)O)c1ccccc1
InChIInChI=1S/C16H18NO4P/c1-2-22(20,21)15(13-9-6-10-17-11-13)14(16(18)19)12-7-4-3-5-8-12/h3-11,14-15H,2H2,1H3,(H,18,19)(H,20,21)
InChIKeyIMNCIDQPNYAXCI-UHFFFAOYSA-N
MW319.30 g/mol
LogP3.28
Rot. Bonds6

About 3-[ethyl(hydroxy)phosphoryl]-2-phenyl-3-pyridin-3-ylpropanoic acid

3-[ethyl(hydroxy)phosphoryl]-2-phenyl-3-pyridin-3-ylpropanoic acid (PubChem CID 57212718) has the molecular formula C16H18NO4P and a molecular weight of 319.30 g/mol. Its IUPAC name is 3-[ethyl(hydroxy)phosphoryl]-2-phenyl-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl(hydroxy)phosphoryl]-2-phenyl-3-pyridin-3-ylpropanoic acid
PubChem CID57212718
Molecular FormulaC16H18NO4P
Molecular Weight319.30 g/mol
Exact Mass319.10
IUPAC Name3-[ethyl(hydroxy)phosphoryl]-2-phenyl-3-pyridin-3-ylpropanoic acid
SMILESCCP(=O)(O)C(c1cccnc1)C(C(=O)O)c1ccccc1
InChIInChI=1S/C16H18NO4P/c1-2-22(20,21)15(13-9-6-10-17-11-13)14(16(18)19)12-7-4-3-5-8-12/h3-11,14-15H,2H2,1H3,(H,18,19)(H,20,21)
InChIKeyIMNCIDQPNYAXCI-UHFFFAOYSA-N
XLogP3.28
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 53.28
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-[hydroxy(1-pyridin-3-ylethyl)phosphoryl]-2,3-diphenylpropanoic acid
CID 19357680
3-methyl-2-pyridin-3-ylpentanoic acid
CID 80522853
3-[hydroxy(pyridin-3-yl)phosphoryl]-4,4-dimethyl-2-phenylpentanoic acid
CID 19357792
(2S,3S)-4-methyl-3-phenyl-2-pyridin-3-ylpentanoic acid
CID 125491492
2-(diethylamino)-2-pyridin-3-ylacetic acid
CID 43803724
3-[hydroxy(methyl)phosphoryl]-2-phenylpentanoic acid
CID 19357757
2-(propanoylamino)-2-pyridin-3-ylacetic acid
CID 82077606
(2R)-2-bromo-2-pyridin-3-ylacetic acid
CID 95212347
(3S)-4-methyl-3-pyridin-3-ylpentanoic acid
CID 95426489
3-phenyl-2-pyridin-3-ylpropanoic acid;hydrochloride
CID 175333059
(2R)-3-ethyl-2-phenylpentanoic acid
CID 124511908
2-(2-methoxyethylamino)-N-[phenyl(pyridin-3-yl)methyl]acetamide
CID 119875696

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(hydroxy)phosphoryl]-2-phenyl-3-pyridin-3-ylpropanoic acid?
The IUPAC name of 3-[ethyl(hydroxy)phosphoryl]-2-phenyl-3-pyridin-3-ylpropanoic acid (CID 57212718) is 3-[ethyl(hydroxy)phosphoryl]-2-phenyl-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 3-[ethyl(hydroxy)phosphoryl]-2-phenyl-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for 3-[ethyl(hydroxy)phosphoryl]-2-phenyl-3-pyridin-3-ylpropanoic acid is CCP(=O)(O)C(c1cccnc1)C(C(=O)O)c1ccccc1.
What is the InChIKey of 3-[ethyl(hydroxy)phosphoryl]-2-phenyl-3-pyridin-3-ylpropanoic acid?
The InChIKey is IMNCIDQPNYAXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18NO4P/c1-2-22(20,21)15(13-9-6-10-17-11-13)14(16(18)19)12-7-4-3-5-8-12/h3-11,14-15H,2H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[ethyl(hydroxy)phosphoryl]-2-phenyl-3-pyridin-3-ylpropanoic acid?
3-[ethyl(hydroxy)phosphoryl]-2-phenyl-3-pyridin-3-ylpropanoic acid has a molecular weight of 319.30 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(hydroxy)phosphoryl]-2-phenyl-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 57212718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).