2-[benzyl(carboxymethyl)phosphoryl]acetic acid

C11H13O5P — CID 67745759

IUPAC2-[benzyl(carboxymethyl)phosphoryl]acetic acid
SMILESO=C(O)CP(=O)(CC(=O)O)Cc1ccccc1
InChIInChI=1S/C11H13O5P/c12-10(13)7-17(16,8-11(14)15)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
InChIKeyVQYZJRVMEIJZEB-UHFFFAOYSA-N
MW256.19 g/mol
LogP1.72
Rot. Bonds6

About 2-[benzyl(carboxymethyl)phosphoryl]acetic acid

2-[benzyl(carboxymethyl)phosphoryl]acetic acid (PubChem CID 67745759) has the molecular formula C11H13O5P and a molecular weight of 256.19 g/mol. Its IUPAC name is 2-[benzyl(carboxymethyl)phosphoryl]acetic acid.

Molecular Properties

Compound Name2-[benzyl(carboxymethyl)phosphoryl]acetic acid
PubChem CID67745759
Molecular FormulaC11H13O5P
Molecular Weight256.19 g/mol
Exact Mass256.05
IUPAC Name2-[benzyl(carboxymethyl)phosphoryl]acetic acid
SMILESO=C(O)CP(=O)(CC(=O)O)Cc1ccccc1
InChIInChI=1S/C11H13O5P/c12-10(13)7-17(16,8-11(14)15)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
InChIKeyVQYZJRVMEIJZEB-UHFFFAOYSA-N
XLogP1.72
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.19
LogP ≤ 51.72
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

2-dibenzylphosphorylacetate
CID 6989384
2-[bis[(4-ethenylphenyl)methyl]phosphoryl]acetic acid
CID 155797581
2,2-bis(dibenzylphosphoryl)propanoic acid
CID 23103485
CID 23340127
CID 23340127
5-phenylpentanoic acid;2-phosphonoacetic acid
CID 67686040
2-phenylacetic acid;silver
CID 50912513
2-phenylacetic acid;dihydrate
CID 168967514
copper 2-phenylacetic acid
CID 54609410
benzylbenzene;phosphoric acid
CID 161249494
tris(2-phenylacetic acid);rhodium
CID 11168112
benzyl(bromo)carbamic acid
CID 87217964
furan-2,5-dione;2-phenylacetic acid
CID 174828276

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(carboxymethyl)phosphoryl]acetic acid?
The IUPAC name of 2-[benzyl(carboxymethyl)phosphoryl]acetic acid (CID 67745759) is 2-[benzyl(carboxymethyl)phosphoryl]acetic acid.
What is the SMILES notation for 2-[benzyl(carboxymethyl)phosphoryl]acetic acid?
The canonical SMILES for 2-[benzyl(carboxymethyl)phosphoryl]acetic acid is O=C(O)CP(=O)(CC(=O)O)Cc1ccccc1.
What is the InChIKey of 2-[benzyl(carboxymethyl)phosphoryl]acetic acid?
The InChIKey is VQYZJRVMEIJZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13O5P/c12-10(13)7-17(16,8-11(14)15)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15).
What are the key properties of 2-[benzyl(carboxymethyl)phosphoryl]acetic acid?
2-[benzyl(carboxymethyl)phosphoryl]acetic acid has a molecular weight of 256.19 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(carboxymethyl)phosphoryl]acetic acid is sourced from PubChem (CID 67745759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).