3-[butyl(hydroxy)phosphoryl]-2-phenylpropanoic acid

C13H19O4P — CID 18472835

IUPAC3-[butyl(hydroxy)phosphoryl]-2-phenylpropanoic acid
SMILESCCCCP(=O)(O)CC(C(=O)O)c1ccccc1
InChIInChI=1S/C13H19O4P/c1-2-3-9-18(16,17)10-12(13(14)15)11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,14,15)(H,16,17)
InChIKeyVXTYCNHIUUKRFH-UHFFFAOYSA-N
MW270.26 g/mol
LogP2.93
Rot. Bonds7

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

3-[butyl(hydroxy)phosphoryl]-2-phenylpropanoic acid (PubChem CID 18472835) has the molecular formula C13H19O4P and a molecular weight of 270.26 g/mol. Its IUPAC name is 3-[butyl(hydroxy)phosphoryl]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[butyl(hydroxy)phosphoryl]-2-phenylpropanoic acid
PubChem CID18472835
Molecular FormulaC13H19O4P
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Name3-[butyl(hydroxy)phosphoryl]-2-phenylpropanoic acid
SMILESCCCCP(=O)(O)CC(C(=O)O)c1ccccc1
InChIInChI=1S/C13H19O4P/c1-2-3-9-18(16,17)10-12(13(14)15)11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,14,15)(H,16,17)
InChIKeyVXTYCNHIUUKRFH-UHFFFAOYSA-N
XLogP2.93
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[butyl(hydroxy)phosphoryl]oxy-2-phenylacetic acid
CID 18472838
3-[hydroxy(phenyl)phosphoryl]-2-phenylpropanoic acid
CID 18472890
3-[hydroxy(1-phenylpropan-2-yl)phosphoryl]-2-phenylpropanoic acid
CID 140995266
3-[hydroxy(pyridin-2-ylmethyl)phosphoryl]-2-phenylpropanoic acid
CID 18472794
2-[[2-benzyl-3-[butyl(hydroxy)phosphoryl]propanoyl]amino]propanoic acid
CID 70445901
(2S)-2-[[2-benzyl-3-[butyl(hydroxy)phosphoryl]propanoyl]amino]propanoic acid
CID 70445902
butyl(2-phenylethyl)phosphinic acid;iron
CID 159791741
10-hydroxy-2-phenyloctadecanoic acid
CID 67642354
(2S)-2-(4-butoxyphenyl)-3-dimethylphosphorylpropanoic acid
CID 125466727
(2R)-2-(4-butoxyphenyl)-3-dimethylphosphorylpropanoic acid
CID 125466729
3-(octan-4-ylamino)-2-phenylpropanoic acid
CID 106019948
3-[hydroxy(pentyl)phosphoryl]-2-methylpropanoic acid
CID 87093840

Frequently Asked Questions

What is the IUPAC name of 3-[butyl(hydroxy)phosphoryl]-2-phenylpropanoic acid?
The IUPAC name of 3-[butyl(hydroxy)phosphoryl]-2-phenylpropanoic acid (CID 18472835) is 3-[butyl(hydroxy)phosphoryl]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[butyl(hydroxy)phosphoryl]-2-phenylpropanoic acid?
The canonical SMILES for 3-[butyl(hydroxy)phosphoryl]-2-phenylpropanoic acid is CCCCP(=O)(O)CC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-[butyl(hydroxy)phosphoryl]-2-phenylpropanoic acid?
The InChIKey is VXTYCNHIUUKRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19O4P/c1-2-3-9-18(16,17)10-12(13(14)15)11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[butyl(hydroxy)phosphoryl]-2-phenylpropanoic acid?
3-[butyl(hydroxy)phosphoryl]-2-phenylpropanoic acid has a molecular weight of 270.26 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(hydroxy)phosphoryl]-2-phenylpropanoic acid is sourced from PubChem (CID 18472835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).