2-benzyl-2-phosphonopentanedioic acid

C12H15O7P — CID 20523588

IUPAC2-benzyl-2-phosphonopentanedioic acid
SMILESO=C(O)CCC(Cc1ccccc1)(C(=O)O)P(=O)(O)O
InChIInChI=1S/C12H15O7P/c13-10(14)6-7-12(11(15)16,20(17,18)19)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)(H2,17,18,19)
InChIKeyPCFIUSOOZPYLPK-UHFFFAOYSA-N
MW302.22 g/mol
LogP1.10
Rot. Bonds7

About 2-benzyl-2-phosphonopentanedioic acid

2-benzyl-2-phosphonopentanedioic acid (PubChem CID 20523588) has the molecular formula C12H15O7P and a molecular weight of 302.22 g/mol. Its IUPAC name is 2-benzyl-2-phosphonopentanedioic acid.

Molecular Properties

Compound Name2-benzyl-2-phosphonopentanedioic acid
PubChem CID20523588
Molecular FormulaC12H15O7P
Molecular Weight302.22 g/mol
Exact Mass302.06
IUPAC Name2-benzyl-2-phosphonopentanedioic acid
SMILESO=C(O)CCC(Cc1ccccc1)(C(=O)O)P(=O)(O)O
InChIInChI=1S/C12H15O7P/c13-10(14)6-7-12(11(15)16,20(17,18)19)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)(H2,17,18,19)
InChIKeyPCFIUSOOZPYLPK-UHFFFAOYSA-N
XLogP1.10
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-amino-2-(benzylamino)pentanedioic acid
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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-phosphonopentanedioic acid?
The IUPAC name of 2-benzyl-2-phosphonopentanedioic acid (CID 20523588) is 2-benzyl-2-phosphonopentanedioic acid.
What is the SMILES notation for 2-benzyl-2-phosphonopentanedioic acid?
The canonical SMILES for 2-benzyl-2-phosphonopentanedioic acid is O=C(O)CCC(Cc1ccccc1)(C(=O)O)P(=O)(O)O.
What is the InChIKey of 2-benzyl-2-phosphonopentanedioic acid?
The InChIKey is PCFIUSOOZPYLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15O7P/c13-10(14)6-7-12(11(15)16,20(17,18)19)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)(H2,17,18,19).
What are the key properties of 2-benzyl-2-phosphonopentanedioic acid?
2-benzyl-2-phosphonopentanedioic acid has a molecular weight of 302.22 g/mol, XLogP of 1.10, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-phosphonopentanedioic acid is sourced from PubChem (CID 20523588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).