2-[[(4-fluorophenyl)methyl-hydroxyphosphoryl]amino]pentanedioic acid

C12H15FNO6P — CID 18403139

IUPAC2-[[(4-fluorophenyl)methyl-hydroxyphosphoryl]amino]pentanedioic acid
SMILESO=C(O)CCC(NP(=O)(O)Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C12H15FNO6P/c13-9-3-1-8(2-4-9)7-21(19,20)14-10(12(17)18)5-6-11(15)16/h1-4,10H,5-7H2,(H,15,16)(H,17,18)(H2,14,19,20)
InChIKeyPOLVGRCQKICNOH-UHFFFAOYSA-N
MW319.23 g/mol
LogP1.42
Rot. Bonds8

About 2-[[(4-fluorophenyl)methyl-hydroxyphosphoryl]amino]pentanedioic acid

2-[[(4-fluorophenyl)methyl-hydroxyphosphoryl]amino]pentanedioic acid (PubChem CID 18403139) has the molecular formula C12H15FNO6P and a molecular weight of 319.23 g/mol. Its IUPAC name is 2-[[(4-fluorophenyl)methyl-hydroxyphosphoryl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[(4-fluorophenyl)methyl-hydroxyphosphoryl]amino]pentanedioic acid
PubChem CID18403139
Molecular FormulaC12H15FNO6P
Molecular Weight319.23 g/mol
Exact Mass319.06
IUPAC Name2-[[(4-fluorophenyl)methyl-hydroxyphosphoryl]amino]pentanedioic acid
SMILESO=C(O)CCC(NP(=O)(O)Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C12H15FNO6P/c13-9-3-1-8(2-4-9)7-21(19,20)14-10(12(17)18)5-6-11(15)16/h1-4,10H,5-7H2,(H,15,16)(H,17,18)(H2,14,19,20)
InChIKeyPOLVGRCQKICNOH-UHFFFAOYSA-N
XLogP1.42
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(4-fluorophenyl)methyl-hydroxyphosphoryl]amino]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-fluorophenyl)methyl-hydroxyphosphoryl]amino]pentanedioic acid?
The IUPAC name of 2-[[(4-fluorophenyl)methyl-hydroxyphosphoryl]amino]pentanedioic acid (CID 18403139) is 2-[[(4-fluorophenyl)methyl-hydroxyphosphoryl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[(4-fluorophenyl)methyl-hydroxyphosphoryl]amino]pentanedioic acid?
The canonical SMILES for 2-[[(4-fluorophenyl)methyl-hydroxyphosphoryl]amino]pentanedioic acid is O=C(O)CCC(NP(=O)(O)Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-[[(4-fluorophenyl)methyl-hydroxyphosphoryl]amino]pentanedioic acid?
The InChIKey is POLVGRCQKICNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FNO6P/c13-9-3-1-8(2-4-9)7-21(19,20)14-10(12(17)18)5-6-11(15)16/h1-4,10H,5-7H2,(H,15,16)(H,17,18)(H2,14,19,20).
What are the key properties of 2-[[(4-fluorophenyl)methyl-hydroxyphosphoryl]amino]pentanedioic acid?
2-[[(4-fluorophenyl)methyl-hydroxyphosphoryl]amino]pentanedioic acid has a molecular weight of 319.23 g/mol, XLogP of 1.42, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-fluorophenyl)methyl-hydroxyphosphoryl]amino]pentanedioic acid is sourced from PubChem (CID 18403139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).