[(1S)-1-hydroxy-2-methylpropyl]-(2-phenylethyl)phosphinic acid

C12H19O3P — CID 949317

IUPAC[(1S)-1-hydroxy-2-methylpropyl]-(2-phenylethyl)phosphinic acid
SMILESCC(C)[C@@H](O)P(=O)(O)CCc1ccccc1
InChIInChI=1S/C12H19O3P/c1-10(2)12(13)16(14,15)9-8-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3,(H,14,15)/t12-/m0/s1
InChIKeyXMDMSDCYKWBMBH-LBPRGKRZSA-N
MW242.25 g/mol
LogP2.47
Rot. Bonds5

About [(1S)-1-hydroxy-2-methylpropyl]-(2-phenylethyl)phosphinic acid

[(1S)-1-hydroxy-2-methylpropyl]-(2-phenylethyl)phosphinic acid (PubChem CID 949317) has the molecular formula C12H19O3P and a molecular weight of 242.25 g/mol. Its IUPAC name is [(1S)-1-hydroxy-2-methylpropyl]-(2-phenylethyl)phosphinic acid.

Molecular Properties

Compound Name[(1S)-1-hydroxy-2-methylpropyl]-(2-phenylethyl)phosphinic acid
PubChem CID949317
Molecular FormulaC12H19O3P
Molecular Weight242.25 g/mol
Exact Mass242.11
IUPAC Name[(1S)-1-hydroxy-2-methylpropyl]-(2-phenylethyl)phosphinic acid
SMILESCC(C)[C@@H](O)P(=O)(O)CCc1ccccc1
InChIInChI=1S/C12H19O3P/c1-10(2)12(13)16(14,15)9-8-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3,(H,14,15)/t12-/m0/s1
InChIKeyXMDMSDCYKWBMBH-LBPRGKRZSA-N
XLogP2.47
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 52.47
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

[(1S)-1-(benzylamino)-2-methylpropyl]-(2-phenylethyl)phosphinic acid
CID 949709
3-[hydroxy(2-phenylethyl)phosphoryl]-2-methylpropanoic acid
CID 46213969
[amino-(4-hydroxyphenyl)methyl]-(2-phenylethyl)phosphinic acid
CID 4834993
[hydroxy(2-phenylethyl)phosphoryl]formic acid
CID 69405500
2-phenylethyl(phenylmethoxy)phosphinic acid
CID 54325821
(4R)-4-(tert-butylsulfinylamino)-4-[hydroxy(2-phenylethyl)phosphoryl]butanoic acid
CID 166771339
2-aminoethyl(2-phenylethyl)phosphinic acid
CID 949642
2-bromoethyl(2-phenylethyl)phosphinic acid
CID 11087049
(1S)-1-dimethoxyphosphoryl-3-phenylpropan-1-ol
CID 102595949
butyl(2-phenylethyl)phosphinic acid;iron
CID 159791741
2-dichlorophosphorylethylbenzene
CID 15169214
(3R)-4,4-dimethyl-1-phenylpentan-3-ol
CID 53244616

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-hydroxy-2-methylpropyl]-(2-phenylethyl)phosphinic acid?
The IUPAC name of [(1S)-1-hydroxy-2-methylpropyl]-(2-phenylethyl)phosphinic acid (CID 949317) is [(1S)-1-hydroxy-2-methylpropyl]-(2-phenylethyl)phosphinic acid.
What is the SMILES notation for [(1S)-1-hydroxy-2-methylpropyl]-(2-phenylethyl)phosphinic acid?
The canonical SMILES for [(1S)-1-hydroxy-2-methylpropyl]-(2-phenylethyl)phosphinic acid is CC(C)[C@@H](O)P(=O)(O)CCc1ccccc1.
What is the InChIKey of [(1S)-1-hydroxy-2-methylpropyl]-(2-phenylethyl)phosphinic acid?
The InChIKey is XMDMSDCYKWBMBH-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H19O3P/c1-10(2)12(13)16(14,15)9-8-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3,(H,14,15)/t12-/m0/s1.
What are the key properties of [(1S)-1-hydroxy-2-methylpropyl]-(2-phenylethyl)phosphinic acid?
[(1S)-1-hydroxy-2-methylpropyl]-(2-phenylethyl)phosphinic acid has a molecular weight of 242.25 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-hydroxy-2-methylpropyl]-(2-phenylethyl)phosphinic acid is sourced from PubChem (CID 949317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).