2-[benzyl(hydroxy)phosphoryl]oxy-4-pyridin-3-ylbutanoic acid

C16H18NO5P — CID 18472850

IUPAC2-[benzyl(hydroxy)phosphoryl]oxy-4-pyridin-3-ylbutanoic acid
SMILESO=C(O)C(CCc1cccnc1)OP(=O)(O)Cc1ccccc1
InChIInChI=1S/C16H18NO5P/c18-16(19)15(9-8-13-7-4-10-17-11-13)22-23(20,21)12-14-5-2-1-3-6-14/h1-7,10-11,15H,8-9,12H2,(H,18,19)(H,20,21)
InChIKeyBHHCTMRETUGFTM-UHFFFAOYSA-N
MW335.30 g/mol
LogP2.87
Rot. Bonds8

About 2-[benzyl(hydroxy)phosphoryl]oxy-4-pyridin-3-ylbutanoic acid

2-[benzyl(hydroxy)phosphoryl]oxy-4-pyridin-3-ylbutanoic acid (PubChem CID 18472850) has the molecular formula C16H18NO5P and a molecular weight of 335.30 g/mol. Its IUPAC name is 2-[benzyl(hydroxy)phosphoryl]oxy-4-pyridin-3-ylbutanoic acid.

Molecular Properties

Compound Name2-[benzyl(hydroxy)phosphoryl]oxy-4-pyridin-3-ylbutanoic acid
PubChem CID18472850
Molecular FormulaC16H18NO5P
Molecular Weight335.30 g/mol
Exact Mass335.09
IUPAC Name2-[benzyl(hydroxy)phosphoryl]oxy-4-pyridin-3-ylbutanoic acid
SMILESO=C(O)C(CCc1cccnc1)OP(=O)(O)Cc1ccccc1
InChIInChI=1S/C16H18NO5P/c18-16(19)15(9-8-13-7-4-10-17-11-13)22-23(20,21)12-14-5-2-1-3-6-14/h1-7,10-11,15H,8-9,12H2,(H,18,19)(H,20,21)
InChIKeyBHHCTMRETUGFTM-UHFFFAOYSA-N
XLogP2.87
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[benzyl(hydroxy)phosphoryl]oxy-4-pyridin-3-ylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-4-pyridin-3-ylbutanoic acid
CID 79004008
4-methyl-2-(2-pyridin-3-ylethyl)pentanoic acid
CID 79425331
4-pyridin-3-ylbutan-2-ylcarbamic acid
CID 146273639
2-[(2-methylphenyl)methyl]-4-pyridin-3-ylbutanoic acid
CID 79418739
2-[[hydroxy(pyridin-3-ylmethyl)phosphoryl]amino]pentanedioic acid
CID 18403144
3-(2-phenylethyl)pyridine;hydrochloride
CID 71669595
3-pyridin-3-ylpropanoic acid;hydrochloride
CID 66648902
1-phenyl-7-pyridin-3-ylheptan-4-one
CID 12701571
(2S)-2-hydroxy-4-(3-pyridin-3-ylpropanoylamino)butanoic acid
CID 107834523
(2S)-4-phenyl-2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]butanoic acid
CID 146099236
(2S)-2-hydroxy-4-phenyl-N-(pyridin-3-ylmethyl)butanamide
CID 169192519
2-amino-3-(2-pyridin-3-ylethylamino)propanoic acid
CID 64584041

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(hydroxy)phosphoryl]oxy-4-pyridin-3-ylbutanoic acid?
The IUPAC name of 2-[benzyl(hydroxy)phosphoryl]oxy-4-pyridin-3-ylbutanoic acid (CID 18472850) is 2-[benzyl(hydroxy)phosphoryl]oxy-4-pyridin-3-ylbutanoic acid.
What is the SMILES notation for 2-[benzyl(hydroxy)phosphoryl]oxy-4-pyridin-3-ylbutanoic acid?
The canonical SMILES for 2-[benzyl(hydroxy)phosphoryl]oxy-4-pyridin-3-ylbutanoic acid is O=C(O)C(CCc1cccnc1)OP(=O)(O)Cc1ccccc1.
What is the InChIKey of 2-[benzyl(hydroxy)phosphoryl]oxy-4-pyridin-3-ylbutanoic acid?
The InChIKey is BHHCTMRETUGFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18NO5P/c18-16(19)15(9-8-13-7-4-10-17-11-13)22-23(20,21)12-14-5-2-1-3-6-14/h1-7,10-11,15H,8-9,12H2,(H,18,19)(H,20,21).
What are the key properties of 2-[benzyl(hydroxy)phosphoryl]oxy-4-pyridin-3-ylbutanoic acid?
2-[benzyl(hydroxy)phosphoryl]oxy-4-pyridin-3-ylbutanoic acid has a molecular weight of 335.30 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(hydroxy)phosphoryl]oxy-4-pyridin-3-ylbutanoic acid is sourced from PubChem (CID 18472850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).