3-[2-(2-carboxyethyl)-3-phosphanylphenyl]propanoic acid

C12H15O4P — CID 22492834

IUPAC3-[2-(2-carboxyethyl)-3-phosphanylphenyl]propanoic acid
SMILESO=C(O)CCc1cccc(P)c1CCC(=O)O
InChIInChI=1S/C12H15O4P/c13-11(14)6-4-8-2-1-3-10(17)9(8)5-7-12(15)16/h1-3H,4-7,17H2,(H,13,14)(H,15,16)
InChIKeyPENCCRTTXUUPDC-UHFFFAOYSA-N
MW254.22 g/mol
LogP1.22
Rot. Bonds6

About 3-[2-(2-carboxyethyl)-3-phosphanylphenyl]propanoic acid

3-[2-(2-carboxyethyl)-3-phosphanylphenyl]propanoic acid (PubChem CID 22492834) has the molecular formula C12H15O4P and a molecular weight of 254.22 g/mol. Its IUPAC name is 3-[2-(2-carboxyethyl)-3-phosphanylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-carboxyethyl)-3-phosphanylphenyl]propanoic acid
PubChem CID22492834
Molecular FormulaC12H15O4P
Molecular Weight254.22 g/mol
Exact Mass254.07
IUPAC Name3-[2-(2-carboxyethyl)-3-phosphanylphenyl]propanoic acid
SMILESO=C(O)CCc1cccc(P)c1CCC(=O)O
InChIInChI=1S/C12H15O4P/c13-11(14)6-4-8-2-1-3-10(17)9(8)5-7-12(15)16/h1-3H,4-7,17H2,(H,13,14)(H,15,16)
InChIKeyPENCCRTTXUUPDC-UHFFFAOYSA-N
XLogP1.22
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.22
LogP ≤ 51.22
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

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3-[2-(2-sulfanylethyl)phenyl]propanoic acid
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3-(2-fluorophenyl)propanoic acid
CID 2063866
3-(3-chloro-2-hydroxyphenyl)propanoic acid
CID 54416196
3-[2-(bromomethyl)-3-[carboxy(hydroxy)methyl]phenyl]propanoic acid
CID 134656190
4-[3-fluoro-2-(fluoromethyl)phenyl]butanoic acid
CID 117305173
3-[3,4-dihydroxy-2-(hydroxymethyl)phenyl]propanoic acid
CID 153427168
3-[3-hydroxy-2-(hydroxyamino)phenyl]propanoic acid
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3-(2-fluoro-3-nitrophenyl)propanoic acid
CID 107350213

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-carboxyethyl)-3-phosphanylphenyl]propanoic acid?
The IUPAC name of 3-[2-(2-carboxyethyl)-3-phosphanylphenyl]propanoic acid (CID 22492834) is 3-[2-(2-carboxyethyl)-3-phosphanylphenyl]propanoic acid.
What is the SMILES notation for 3-[2-(2-carboxyethyl)-3-phosphanylphenyl]propanoic acid?
The canonical SMILES for 3-[2-(2-carboxyethyl)-3-phosphanylphenyl]propanoic acid is O=C(O)CCc1cccc(P)c1CCC(=O)O.
What is the InChIKey of 3-[2-(2-carboxyethyl)-3-phosphanylphenyl]propanoic acid?
The InChIKey is PENCCRTTXUUPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15O4P/c13-11(14)6-4-8-2-1-3-10(17)9(8)5-7-12(15)16/h1-3H,4-7,17H2,(H,13,14)(H,15,16).
What are the key properties of 3-[2-(2-carboxyethyl)-3-phosphanylphenyl]propanoic acid?
3-[2-(2-carboxyethyl)-3-phosphanylphenyl]propanoic acid has a molecular weight of 254.22 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-carboxyethyl)-3-phosphanylphenyl]propanoic acid is sourced from PubChem (CID 22492834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).