(2S)-2-(4-butoxyphenyl)-3-dimethylphosphorylpropanoic acid

C15H23O4P — CID 125466727

IUPAC(2S)-2-(4-butoxyphenyl)-3-dimethylphosphorylpropanoic acid
SMILESCCCCOc1ccc([C@H](CP(C)(C)=O)C(=O)O)cc1
InChIInChI=1S/C15H23O4P/c1-4-5-10-19-13-8-6-12(7-9-13)14(15(16)17)11-20(2,3)18/h6-9,14H,4-5,10-11H2,1-3H3,(H,16,17)/t14-/m0/s1
InChIKeyVIBFHINJKSHQIK-AWEZNQCLSA-N
MW298.32 g/mol
LogP3.66
Rot. Bonds8

About (2S)-2-(4-butoxyphenyl)-3-dimethylphosphorylpropanoic acid

(2S)-2-(4-butoxyphenyl)-3-dimethylphosphorylpropanoic acid (PubChem CID 125466727) has the molecular formula C15H23O4P and a molecular weight of 298.32 g/mol. Its IUPAC name is (2S)-2-(4-butoxyphenyl)-3-dimethylphosphorylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-butoxyphenyl)-3-dimethylphosphorylpropanoic acid
PubChem CID125466727
Molecular FormulaC15H23O4P
Molecular Weight298.32 g/mol
Exact Mass298.13
IUPAC Name(2S)-2-(4-butoxyphenyl)-3-dimethylphosphorylpropanoic acid
SMILESCCCCOc1ccc([C@H](CP(C)(C)=O)C(=O)O)cc1
InChIInChI=1S/C15H23O4P/c1-4-5-10-19-13-8-6-12(7-9-13)14(15(16)17)11-20(2,3)18/h6-9,14H,4-5,10-11H2,1-3H3,(H,16,17)/t14-/m0/s1
InChIKeyVIBFHINJKSHQIK-AWEZNQCLSA-N
XLogP3.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(4-butoxyphenyl)-3-dimethylphosphorylpropanoic acid
CID 125466729
(2S)-3-amino-2-(4-butoxyphenyl)propanoic acid
CID 125032808
(2S)-4-amino-2-(4-hexoxyphenyl)-4-oxobutanoic acid
CID 7037672
3-(4-butoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid
CID 83951930
1,5-dibromo-2,4-bis(4-octoxyphenyl)pentan-3-one
CID 150375508
2-[4-[2-[4-(1,2-dicarboxyethyl)phenoxy]ethoxy]phenyl]butanedioic acid
CID 5159637
butyl 3-amino-2-[4-(3,3-diphenylpropoxy)phenyl]propanoate
CID 57103138
2-(4-butoxyphenyl)pentanediamide
CID 20546483
2-(4-butoxyphenyl)-N-hydroxy-3-phenylpropanamide
CID 53315833
2-[4-bis[4-(1-carboxypropyl)phenoxy]phosphoryloxyphenyl]butanoic acid
CID 141489530
2-chloro-2-(4-propoxyphenyl)acetic acid
CID 82288302
3-[butyl(hydroxy)phosphoryl]-2-phenylpropanoic acid
CID 18472835

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-butoxyphenyl)-3-dimethylphosphorylpropanoic acid?
The IUPAC name of (2S)-2-(4-butoxyphenyl)-3-dimethylphosphorylpropanoic acid (CID 125466727) is (2S)-2-(4-butoxyphenyl)-3-dimethylphosphorylpropanoic acid.
What is the SMILES notation for (2S)-2-(4-butoxyphenyl)-3-dimethylphosphorylpropanoic acid?
The canonical SMILES for (2S)-2-(4-butoxyphenyl)-3-dimethylphosphorylpropanoic acid is CCCCOc1ccc([C@H](CP(C)(C)=O)C(=O)O)cc1.
What is the InChIKey of (2S)-2-(4-butoxyphenyl)-3-dimethylphosphorylpropanoic acid?
The InChIKey is VIBFHINJKSHQIK-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H23O4P/c1-4-5-10-19-13-8-6-12(7-9-13)14(15(16)17)11-20(2,3)18/h6-9,14H,4-5,10-11H2,1-3H3,(H,16,17)/t14-/m0/s1.
What are the key properties of (2S)-2-(4-butoxyphenyl)-3-dimethylphosphorylpropanoic acid?
(2S)-2-(4-butoxyphenyl)-3-dimethylphosphorylpropanoic acid has a molecular weight of 298.32 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-butoxyphenyl)-3-dimethylphosphorylpropanoic acid is sourced from PubChem (CID 125466727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).