3-[hydroxy(pyridin-3-yl)phosphoryl]-4,4-dimethyl-2-phenylpentanoic acid

C18H22NO4P — CID 19357792

IUPAC3-[hydroxy(pyridin-3-yl)phosphoryl]-4,4-dimethyl-2-phenylpentanoic acid
SMILESCC(C)(C)C(C(C(=O)O)c1ccccc1)P(=O)(O)c1cccnc1
InChIInChI=1S/C18H22NO4P/c1-18(2,3)16(24(22,23)14-10-7-11-19-12-14)15(17(20)21)13-8-5-4-6-9-13/h4-12,15-16H,1-3H3,(H,20,21)(H,22,23)
InChIKeyCUMUDPHIYWXSAL-UHFFFAOYSA-N
MW347.35 g/mol
LogP3.26
Rot. Bonds5

About 3-[hydroxy(pyridin-3-yl)phosphoryl]-4,4-dimethyl-2-phenylpentanoic acid

3-[hydroxy(pyridin-3-yl)phosphoryl]-4,4-dimethyl-2-phenylpentanoic acid (PubChem CID 19357792) has the molecular formula C18H22NO4P and a molecular weight of 347.35 g/mol. Its IUPAC name is 3-[hydroxy(pyridin-3-yl)phosphoryl]-4,4-dimethyl-2-phenylpentanoic acid.

Molecular Properties

Compound Name3-[hydroxy(pyridin-3-yl)phosphoryl]-4,4-dimethyl-2-phenylpentanoic acid
PubChem CID19357792
Molecular FormulaC18H22NO4P
Molecular Weight347.35 g/mol
Exact Mass347.13
IUPAC Name3-[hydroxy(pyridin-3-yl)phosphoryl]-4,4-dimethyl-2-phenylpentanoic acid
SMILESCC(C)(C)C(C(C(=O)O)c1ccccc1)P(=O)(O)c1cccnc1
InChIInChI=1S/C18H22NO4P/c1-18(2,3)16(24(22,23)14-10-7-11-19-12-14)15(17(20)21)13-8-5-4-6-9-13/h4-12,15-16H,1-3H3,(H,20,21)(H,22,23)
InChIKeyCUMUDPHIYWXSAL-UHFFFAOYSA-N
XLogP3.26
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 53.26
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-[ethyl(hydroxy)phosphoryl]-2-phenyl-3-pyridin-3-ylpropanoic acid
CID 57212718
(2S,3S)-4-methyl-3-phenyl-2-pyridin-3-ylpentanoic acid
CID 125491492
2-[1-[hydroxy(pyridin-3-yl)phosphoryl]propyl]pentanedioic acid
CID 19357727
(2R)-3-methyl-2-phenylbutanoic acid
CID 7290444
(S)-diphenylphosphoryl(pyridin-3-yl)methanol
CID 736548
(R)-diphenylphosphoryl(pyridin-3-yl)methanol
CID 736549
3-methyl-2-pyridin-3-ylpentanoic acid
CID 80522853
2-(4-tert-butylphenyl)-2-pyridin-3-ylacetic acid
CID 116824819
N-(2-phenylpropan-2-yl)pyridine-3-carboxamide
CID 47444755
(2R)-2-bromo-2-pyridin-3-ylacetic acid
CID 95212347
(2R)-3-methyl-N-[(2S)-4-phenylbutan-2-yl]-2-pyridin-3-ylbutanamide
CID 100653110

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(pyridin-3-yl)phosphoryl]-4,4-dimethyl-2-phenylpentanoic acid?
The IUPAC name of 3-[hydroxy(pyridin-3-yl)phosphoryl]-4,4-dimethyl-2-phenylpentanoic acid (CID 19357792) is 3-[hydroxy(pyridin-3-yl)phosphoryl]-4,4-dimethyl-2-phenylpentanoic acid.
What is the SMILES notation for 3-[hydroxy(pyridin-3-yl)phosphoryl]-4,4-dimethyl-2-phenylpentanoic acid?
The canonical SMILES for 3-[hydroxy(pyridin-3-yl)phosphoryl]-4,4-dimethyl-2-phenylpentanoic acid is CC(C)(C)C(C(C(=O)O)c1ccccc1)P(=O)(O)c1cccnc1.
What is the InChIKey of 3-[hydroxy(pyridin-3-yl)phosphoryl]-4,4-dimethyl-2-phenylpentanoic acid?
The InChIKey is CUMUDPHIYWXSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22NO4P/c1-18(2,3)16(24(22,23)14-10-7-11-19-12-14)15(17(20)21)13-8-5-4-6-9-13/h4-12,15-16H,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 3-[hydroxy(pyridin-3-yl)phosphoryl]-4,4-dimethyl-2-phenylpentanoic acid?
3-[hydroxy(pyridin-3-yl)phosphoryl]-4,4-dimethyl-2-phenylpentanoic acid has a molecular weight of 347.35 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(pyridin-3-yl)phosphoryl]-4,4-dimethyl-2-phenylpentanoic acid is sourced from PubChem (CID 19357792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).