3-[benzyl(hydroxy)phosphoryl]-4,4-dimethyl-2-(2-phenylpropyl)pentanoic acid

C23H31O4P — CID 19357795

IUPAC3-[benzyl(hydroxy)phosphoryl]-4,4-dimethyl-2-(2-phenylpropyl)pentanoic acid
SMILESCC(CC(C(=O)O)C(C(C)(C)C)P(=O)(O)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C23H31O4P/c1-17(19-13-9-6-10-14-19)15-20(22(24)25)21(23(2,3)4)28(26,27)16-18-11-7-5-8-12-18/h5-14,17,20-21H,15-16H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyHXQKXICQQVMSPQ-UHFFFAOYSA-N
MW402.47 g/mol
LogP5.77
Rot. Bonds8

About 3-[benzyl(hydroxy)phosphoryl]-4,4-dimethyl-2-(2-phenylpropyl)pentanoic acid

3-[benzyl(hydroxy)phosphoryl]-4,4-dimethyl-2-(2-phenylpropyl)pentanoic acid (PubChem CID 19357795) has the molecular formula C23H31O4P and a molecular weight of 402.47 g/mol. Its IUPAC name is 3-[benzyl(hydroxy)phosphoryl]-4,4-dimethyl-2-(2-phenylpropyl)pentanoic acid.

Molecular Properties

Compound Name3-[benzyl(hydroxy)phosphoryl]-4,4-dimethyl-2-(2-phenylpropyl)pentanoic acid
PubChem CID19357795
Molecular FormulaC23H31O4P
Molecular Weight402.47 g/mol
Exact Mass402.20
IUPAC Name3-[benzyl(hydroxy)phosphoryl]-4,4-dimethyl-2-(2-phenylpropyl)pentanoic acid
SMILESCC(CC(C(=O)O)C(C(C)(C)C)P(=O)(O)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C23H31O4P/c1-17(19-13-9-6-10-14-19)15-20(22(24)25)21(23(2,3)4)28(26,27)16-18-11-7-5-8-12-18/h5-14,17,20-21H,15-16H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyHXQKXICQQVMSPQ-UHFFFAOYSA-N
XLogP5.77
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 55.77
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

4-phenyl-2-propan-2-ylpentanoic acid
CID 67132291
sodium 3-carboxy-2-methyl-5-phenylhexanoate
CID 101273649
barium(2+);hydride;2-(2-phenylpropyl)propanedioic acid
CID 174968808
2-[2-[benzyl(hydroxy)phosphoryl]propyl]pentanedioic acid
CID 19357697
2-amino-4-phenylpentanoic acid;hydrochloride
CID 70445326
2-[1-[benzyl(hydroxy)phosphoryl]but-2-enyl]pentanedioic acid
CID 54066349
3-[hydroxy(1-phenylpropan-2-yl)phosphoryl]-2-phenylpropanoic acid
CID 140995266
3-methyl-5-phenylhexan-2-one
CID 22898138
2-phosphono-3-(2-pyridin-2-ylpropyl)butanedioic acid
CID 19955315
2,2-bis(dibenzylphosphoryl)propanoic acid
CID 23103485
2-[1-[hydroxy(1-phenylethyl)phosphoryl]ethyl]pentanedioic acid
CID 19357738
(2R)-2-(benzylsulfanylmethyl)-3-methylbutanoic acid
CID 69474114

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(hydroxy)phosphoryl]-4,4-dimethyl-2-(2-phenylpropyl)pentanoic acid?
The IUPAC name of 3-[benzyl(hydroxy)phosphoryl]-4,4-dimethyl-2-(2-phenylpropyl)pentanoic acid (CID 19357795) is 3-[benzyl(hydroxy)phosphoryl]-4,4-dimethyl-2-(2-phenylpropyl)pentanoic acid.
What is the SMILES notation for 3-[benzyl(hydroxy)phosphoryl]-4,4-dimethyl-2-(2-phenylpropyl)pentanoic acid?
The canonical SMILES for 3-[benzyl(hydroxy)phosphoryl]-4,4-dimethyl-2-(2-phenylpropyl)pentanoic acid is CC(CC(C(=O)O)C(C(C)(C)C)P(=O)(O)Cc1ccccc1)c1ccccc1.
What is the InChIKey of 3-[benzyl(hydroxy)phosphoryl]-4,4-dimethyl-2-(2-phenylpropyl)pentanoic acid?
The InChIKey is HXQKXICQQVMSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31O4P/c1-17(19-13-9-6-10-14-19)15-20(22(24)25)21(23(2,3)4)28(26,27)16-18-11-7-5-8-12-18/h5-14,17,20-21H,15-16H2,1-4H3,(H,24,25)(H,26,27).
What are the key properties of 3-[benzyl(hydroxy)phosphoryl]-4,4-dimethyl-2-(2-phenylpropyl)pentanoic acid?
3-[benzyl(hydroxy)phosphoryl]-4,4-dimethyl-2-(2-phenylpropyl)pentanoic acid has a molecular weight of 402.47 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(hydroxy)phosphoryl]-4,4-dimethyl-2-(2-phenylpropyl)pentanoic acid is sourced from PubChem (CID 19357795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).