3-[hydroxy(methyl)phosphoryl]-2-phenylpentanoic acid

C12H17O4P — CID 19357757

IUPAC3-[hydroxy(methyl)phosphoryl]-2-phenylpentanoic acid
SMILESCCC(C(C(=O)O)c1ccccc1)P(C)(=O)O
InChIInChI=1S/C12H17O4P/c1-3-10(17(2,15)16)11(12(13)14)9-7-5-4-6-8-9/h4-8,10-11H,3H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyJQGFMMDZNWIQAO-UHFFFAOYSA-N
MW256.24 g/mol
LogP2.53
Rot. Bonds5

About 3-[hydroxy(methyl)phosphoryl]-2-phenylpentanoic acid

3-[hydroxy(methyl)phosphoryl]-2-phenylpentanoic acid (PubChem CID 19357757) has the molecular formula C12H17O4P and a molecular weight of 256.24 g/mol. Its IUPAC name is 3-[hydroxy(methyl)phosphoryl]-2-phenylpentanoic acid.

Molecular Properties

Compound Name3-[hydroxy(methyl)phosphoryl]-2-phenylpentanoic acid
PubChem CID19357757
Molecular FormulaC12H17O4P
Molecular Weight256.24 g/mol
Exact Mass256.09
IUPAC Name3-[hydroxy(methyl)phosphoryl]-2-phenylpentanoic acid
SMILESCCC(C(C(=O)O)c1ccccc1)P(C)(=O)O
InChIInChI=1S/C12H17O4P/c1-3-10(17(2,15)16)11(12(13)14)9-7-5-4-6-8-9/h4-8,10-11H,3H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyJQGFMMDZNWIQAO-UHFFFAOYSA-N
XLogP2.53
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.24
LogP ≤ 52.53
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

(2R)-3-ethyl-2-phenylpentanoic acid
CID 124511908
3-[hydroxy(2-naphthalen-1-ylethyl)phosphoryl]-2-phenylpentanoic acid
CID 54167353
3-[hydroxy(1H-indol-4-yl)phosphoryl]-2-phenylpentanoic acid
CID 19357743
1,1-diphenylbutan-2-ylphosphonic acid
CID 173118550
3-ethyl-2-phenylhexanoic acid
CID 143465377
(2R)-3-methyl-2-phenylbutanoic acid
CID 7290444
4-ethoxy-3-ethoxycarbonyl-4-oxo-2-phenylbutanoic acid
CID 102417452
3-(ethylamino)-2,3-diphenylpropanoic acid
CID 50877823
3-[hydroxy(naphthalen-2-yl)phosphoryl]-2-phenylnonanoic acid
CID 19357678
3-[ethyl(hydroxy)phosphoryl]-2-phenyl-3-pyridin-3-ylpropanoic acid
CID 57212718
2-phenyl-3-sulfanylbutanoic acid
CID 22460484
(3-chloro-3-oxo-1-phenylpropyl)-methylphosphinic acid
CID 88803558

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(methyl)phosphoryl]-2-phenylpentanoic acid?
The IUPAC name of 3-[hydroxy(methyl)phosphoryl]-2-phenylpentanoic acid (CID 19357757) is 3-[hydroxy(methyl)phosphoryl]-2-phenylpentanoic acid.
What is the SMILES notation for 3-[hydroxy(methyl)phosphoryl]-2-phenylpentanoic acid?
The canonical SMILES for 3-[hydroxy(methyl)phosphoryl]-2-phenylpentanoic acid is CCC(C(C(=O)O)c1ccccc1)P(C)(=O)O.
What is the InChIKey of 3-[hydroxy(methyl)phosphoryl]-2-phenylpentanoic acid?
The InChIKey is JQGFMMDZNWIQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17O4P/c1-3-10(17(2,15)16)11(12(13)14)9-7-5-4-6-8-9/h4-8,10-11H,3H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-[hydroxy(methyl)phosphoryl]-2-phenylpentanoic acid?
3-[hydroxy(methyl)phosphoryl]-2-phenylpentanoic acid has a molecular weight of 256.24 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(methyl)phosphoryl]-2-phenylpentanoic acid is sourced from PubChem (CID 19357757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).