3-[hydroxy(1-pyridin-3-ylethyl)phosphoryl]-2,3-diphenylpropanoic acid

C22H22NO4P — CID 19357680

IUPAC3-[hydroxy(1-pyridin-3-ylethyl)phosphoryl]-2,3-diphenylpropanoic acid
SMILESCC(c1cccnc1)P(=O)(O)C(c1ccccc1)C(C(=O)O)c1ccccc1
InChIInChI=1S/C22H22NO4P/c1-16(19-13-8-14-23-15-19)28(26,27)21(18-11-6-3-7-12-18)20(22(24)25)17-9-4-2-5-10-17/h2-16,20-21H,1H3,(H,24,25)(H,26,27)
InChIKeySNOGXNJQLXNFMB-UHFFFAOYSA-N
MW395.40 g/mol
LogP5.02
Rot. Bonds7

About 3-[hydroxy(1-pyridin-3-ylethyl)phosphoryl]-2,3-diphenylpropanoic acid

3-[hydroxy(1-pyridin-3-ylethyl)phosphoryl]-2,3-diphenylpropanoic acid (PubChem CID 19357680) has the molecular formula C22H22NO4P and a molecular weight of 395.40 g/mol. Its IUPAC name is 3-[hydroxy(1-pyridin-3-ylethyl)phosphoryl]-2,3-diphenylpropanoic acid.

Molecular Properties

Compound Name3-[hydroxy(1-pyridin-3-ylethyl)phosphoryl]-2,3-diphenylpropanoic acid
PubChem CID19357680
Molecular FormulaC22H22NO4P
Molecular Weight395.40 g/mol
Exact Mass395.13
IUPAC Name3-[hydroxy(1-pyridin-3-ylethyl)phosphoryl]-2,3-diphenylpropanoic acid
SMILESCC(c1cccnc1)P(=O)(O)C(c1ccccc1)C(C(=O)O)c1ccccc1
InChIInChI=1S/C22H22NO4P/c1-16(19-13-8-14-23-15-19)28(26,27)21(18-11-6-3-7-12-18)20(22(24)25)17-9-4-2-5-10-17/h2-16,20-21H,1H3,(H,24,25)(H,26,27)
InChIKeySNOGXNJQLXNFMB-UHFFFAOYSA-N
XLogP5.02
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.40
LogP ≤ 55.02
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-[ethyl(hydroxy)phosphoryl]-2-phenyl-3-pyridin-3-ylpropanoic acid
CID 57212718
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
3-methyl-2-pyridin-3-ylpentanoic acid
CID 80522853
2-amino-3-pyridin-3-ylbutanoic acid
CID 83906430
2-[formyl(methyl)amino]-2-pyridin-3-ylacetic acid
CID 63688516
(2R)-2-bromo-2-pyridin-3-ylacetic acid
CID 95212347
3-[(1R)-1-phenylethyl]pyridine
CID 13287121
2-[acetyl(propan-2-yl)amino]-2-pyridin-3-ylacetic acid
CID 55233795
(2R)-3-methyl-2-phenylbutanoic acid
CID 7290444
(3S)-4-methyl-3-pyridin-3-ylpentanoic acid
CID 95426489
(R)-diphenylphosphoryl(pyridin-3-yl)methanol
CID 736549

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(1-pyridin-3-ylethyl)phosphoryl]-2,3-diphenylpropanoic acid?
The IUPAC name of 3-[hydroxy(1-pyridin-3-ylethyl)phosphoryl]-2,3-diphenylpropanoic acid (CID 19357680) is 3-[hydroxy(1-pyridin-3-ylethyl)phosphoryl]-2,3-diphenylpropanoic acid.
What is the SMILES notation for 3-[hydroxy(1-pyridin-3-ylethyl)phosphoryl]-2,3-diphenylpropanoic acid?
The canonical SMILES for 3-[hydroxy(1-pyridin-3-ylethyl)phosphoryl]-2,3-diphenylpropanoic acid is CC(c1cccnc1)P(=O)(O)C(c1ccccc1)C(C(=O)O)c1ccccc1.
What is the InChIKey of 3-[hydroxy(1-pyridin-3-ylethyl)phosphoryl]-2,3-diphenylpropanoic acid?
The InChIKey is SNOGXNJQLXNFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22NO4P/c1-16(19-13-8-14-23-15-19)28(26,27)21(18-11-6-3-7-12-18)20(22(24)25)17-9-4-2-5-10-17/h2-16,20-21H,1H3,(H,24,25)(H,26,27).
What are the key properties of 3-[hydroxy(1-pyridin-3-ylethyl)phosphoryl]-2,3-diphenylpropanoic acid?
3-[hydroxy(1-pyridin-3-ylethyl)phosphoryl]-2,3-diphenylpropanoic acid has a molecular weight of 395.40 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(1-pyridin-3-ylethyl)phosphoryl]-2,3-diphenylpropanoic acid is sourced from PubChem (CID 19357680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).