3-[2-carboxyethyl-(2,4-dimethylphenyl)phosphoryl]propanoic acid

C14H19O5P — CID 54487062

IUPAC3-[2-carboxyethyl-(2,4-dimethylphenyl)phosphoryl]propanoic acid
SMILESCc1ccc(P(=O)(CCC(=O)O)CCC(=O)O)c(C)c1
InChIInChI=1S/C14H19O5P/c1-10-3-4-12(11(2)9-10)20(19,7-5-13(15)16)8-6-14(17)18/h3-4,9H,5-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyXTBIWTAMGOZDPS-UHFFFAOYSA-N
MW298.28 g/mol
LogP2.24
Rot. Bonds7

About 3-[2-carboxyethyl-(2,4-dimethylphenyl)phosphoryl]propanoic acid

3-[2-carboxyethyl-(2,4-dimethylphenyl)phosphoryl]propanoic acid (PubChem CID 54487062) has the molecular formula C14H19O5P and a molecular weight of 298.28 g/mol. Its IUPAC name is 3-[2-carboxyethyl-(2,4-dimethylphenyl)phosphoryl]propanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethyl-(2,4-dimethylphenyl)phosphoryl]propanoic acid
PubChem CID54487062
Molecular FormulaC14H19O5P
Molecular Weight298.28 g/mol
Exact Mass298.10
IUPAC Name3-[2-carboxyethyl-(2,4-dimethylphenyl)phosphoryl]propanoic acid
SMILESCc1ccc(P(=O)(CCC(=O)O)CCC(=O)O)c(C)c1
InChIInChI=1S/C14H19O5P/c1-10-3-4-12(11(2)9-10)20(19,7-5-13(15)16)8-6-14(17)18/h3-4,9H,5-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyXTBIWTAMGOZDPS-UHFFFAOYSA-N
XLogP2.24
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[hydroxy-(4-methylphenyl)phosphoryl]propanoic acid
CID 19011091
3-(2,4-dimethylphenyl)propanoic acid
CID 3870217
3-[hydroxy-(4-methylphenoxy)phosphoryl]oxypropanoic acid
CID 175308769
3-[(2,4-dimethylphenyl)methylamino]propanoic acid
CID 43139974
7-(2,5-dimethylphenoxy)heptanoic acid
CID 39353078
3-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid
CID 28764970
4-[(2,5-dimethylbenzoyl)amino]-4-methylpentanoic acid
CID 62044588
dodecanedioic acid;1,4-xylene
CID 66586315
3-[N-(2-carboxyethyl)-2,5-dimethylanilino]propanoic acid
CID 19706421
ethane;3-[hydroxy(phenyl)phosphoryl]propanoic acid
CID 90760124
3-[3-(2,4-dimethylphenoxy)propanoyl-methylamino]propanoic acid
CID 60988844
5-[2-[2-(2,4-dimethylphenoxy)acetyl]hydrazinyl]-5-oxopentanoic acid
CID 4949715

Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethyl-(2,4-dimethylphenyl)phosphoryl]propanoic acid?
The IUPAC name of 3-[2-carboxyethyl-(2,4-dimethylphenyl)phosphoryl]propanoic acid (CID 54487062) is 3-[2-carboxyethyl-(2,4-dimethylphenyl)phosphoryl]propanoic acid.
What is the SMILES notation for 3-[2-carboxyethyl-(2,4-dimethylphenyl)phosphoryl]propanoic acid?
The canonical SMILES for 3-[2-carboxyethyl-(2,4-dimethylphenyl)phosphoryl]propanoic acid is Cc1ccc(P(=O)(CCC(=O)O)CCC(=O)O)c(C)c1.
What is the InChIKey of 3-[2-carboxyethyl-(2,4-dimethylphenyl)phosphoryl]propanoic acid?
The InChIKey is XTBIWTAMGOZDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19O5P/c1-10-3-4-12(11(2)9-10)20(19,7-5-13(15)16)8-6-14(17)18/h3-4,9H,5-8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-[2-carboxyethyl-(2,4-dimethylphenyl)phosphoryl]propanoic acid?
3-[2-carboxyethyl-(2,4-dimethylphenyl)phosphoryl]propanoic acid has a molecular weight of 298.28 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethyl-(2,4-dimethylphenyl)phosphoryl]propanoic acid is sourced from PubChem (CID 54487062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).