3-[hydroxy(2-phenylethyl)phosphoryl]-2-methylpropanoic acid

C12H17O4P — CID 46213969

IUPAC3-[hydroxy(2-phenylethyl)phosphoryl]-2-methylpropanoic acid
SMILESCC(CP(=O)(O)CCc1ccccc1)C(=O)O
InChIInChI=1S/C12H17O4P/c1-10(12(13)14)9-17(15,16)8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)(H,15,16)
InChIKeyUILYSIHBRQZVIP-UHFFFAOYSA-N
MW256.24 g/mol
LogP2.22
Rot. Bonds6

About 3-[hydroxy(2-phenylethyl)phosphoryl]-2-methylpropanoic acid

3-[hydroxy(2-phenylethyl)phosphoryl]-2-methylpropanoic acid (PubChem CID 46213969) has the molecular formula C12H17O4P and a molecular weight of 256.24 g/mol. Its IUPAC name is 3-[hydroxy(2-phenylethyl)phosphoryl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[hydroxy(2-phenylethyl)phosphoryl]-2-methylpropanoic acid
PubChem CID46213969
Molecular FormulaC12H17O4P
Molecular Weight256.24 g/mol
Exact Mass256.09
IUPAC Name3-[hydroxy(2-phenylethyl)phosphoryl]-2-methylpropanoic acid
SMILESCC(CP(=O)(O)CCc1ccccc1)C(=O)O
InChIInChI=1S/C12H17O4P/c1-10(12(13)14)9-17(15,16)8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)(H,15,16)
InChIKeyUILYSIHBRQZVIP-UHFFFAOYSA-N
XLogP2.22
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.24
LogP ≤ 52.22
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-methyl-4-phenylbutanoic acid
CID 66896591
3-[2-aminoethyl(hydroxy)phosphoryl]-2-methylpropanoic acid
CID 4834928
2-bromoethyl(2-phenylethyl)phosphinic acid
CID 11087049
2-aminoethyl(2-phenylethyl)phosphinic acid
CID 949642
(2S,3S)-2-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-methylpentanoic acid
CID 166751515
butyl(2-phenylethyl)phosphinic acid;iron
CID 159791741
[(1S)-1-hydroxy-2-methylpropyl]-(2-phenylethyl)phosphinic acid
CID 949317
[hydroxy(2-phenylethyl)phosphoryl]formic acid
CID 69405500
3-[hydroxy(pentyl)phosphoryl]-2-methylpropanoic acid
CID 87093840
[(E)-but-2-enyl]-(2-phenylethyl)phosphinic acid
CID 67394631
4-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid
CID 129195923
(2S)-2-[[(2S)-2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]hexanoic acid
CID 135369937

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(2-phenylethyl)phosphoryl]-2-methylpropanoic acid?
The IUPAC name of 3-[hydroxy(2-phenylethyl)phosphoryl]-2-methylpropanoic acid (CID 46213969) is 3-[hydroxy(2-phenylethyl)phosphoryl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[hydroxy(2-phenylethyl)phosphoryl]-2-methylpropanoic acid?
The canonical SMILES for 3-[hydroxy(2-phenylethyl)phosphoryl]-2-methylpropanoic acid is CC(CP(=O)(O)CCc1ccccc1)C(=O)O.
What is the InChIKey of 3-[hydroxy(2-phenylethyl)phosphoryl]-2-methylpropanoic acid?
The InChIKey is UILYSIHBRQZVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17O4P/c1-10(12(13)14)9-17(15,16)8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-[hydroxy(2-phenylethyl)phosphoryl]-2-methylpropanoic acid?
3-[hydroxy(2-phenylethyl)phosphoryl]-2-methylpropanoic acid has a molecular weight of 256.24 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(2-phenylethyl)phosphoryl]-2-methylpropanoic acid is sourced from PubChem (CID 46213969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).