2-[[hydroxy(phenylmethoxy)phosphoryl]methyl]pentanedioic acid

C13H17O7P — CID 10448434

IUPAC2-[[hydroxy(phenylmethoxy)phosphoryl]methyl]pentanedioic acid
SMILESO=C(O)CCC(CP(=O)(O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C13H17O7P/c14-12(15)7-6-11(13(16)17)9-21(18,19)20-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyJGRMTHDUZLFHMF-UHFFFAOYSA-N
MW316.25 g/mol
LogP1.95
Rot. Bonds9

About 2-[[hydroxy(phenylmethoxy)phosphoryl]methyl]pentanedioic acid

2-[[hydroxy(phenylmethoxy)phosphoryl]methyl]pentanedioic acid (PubChem CID 10448434) has the molecular formula C13H17O7P and a molecular weight of 316.25 g/mol. Its IUPAC name is 2-[[hydroxy(phenylmethoxy)phosphoryl]methyl]pentanedioic acid.

Molecular Properties

Compound Name2-[[hydroxy(phenylmethoxy)phosphoryl]methyl]pentanedioic acid
PubChem CID10448434
Molecular FormulaC13H17O7P
Molecular Weight316.25 g/mol
Exact Mass316.07
IUPAC Name2-[[hydroxy(phenylmethoxy)phosphoryl]methyl]pentanedioic acid
SMILESO=C(O)CCC(CP(=O)(O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C13H17O7P/c14-12(15)7-6-11(13(16)17)9-21(18,19)20-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyJGRMTHDUZLFHMF-UHFFFAOYSA-N
XLogP1.95
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.25
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[hydroxy(phenylmethoxy)phosphoryl]methyl]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

Related Compounds

(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)-phenylmethoxyphosphinic acid
CID 15552005
2-[[benzyl(propanoyloxymethoxy)phosphoryl]methyl]pentanedioic acid
CID 22466181
2-[[(benzylamino)methyl-methylphosphoryl]methyl]pentanedioic acid
CID 21338253
2-[2-[benzyl(hydroxy)phosphoryl]propyl]pentanedioic acid
CID 19357697
(2S)-2-[[2-[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]amino]-5-[acetyl(phenylmethoxy)amino]pentanoyl]phenyl]ethoxy-hydroxyphosphoryl]methyl]pentanedioic acid
CID 102076662
2-[[2-ethylidenepent-3-enoxy(hydroxy)phosphoryl]methyl]pentanedioic acid
CID 123184295
2-[[(2-fluorophenyl)-hydroxyphosphoryl]methyl]pentanedioic acid
CID 151105625
3-bis(phenylmethoxy)phosphorylpropanoic acid
CID 46223844
benzyl tert-butyl hydrogen phosphate
CID 140989025
2-(diethoxyphosphorylmethyl)pentanedioic acid
CID 118871925
dibenzyl 2-[[benzyl(phenylmethoxy)phosphoryl]methyl]pentanedioate
CID 11050062
2-[[(2-fluoroanilino)methyl-hydroxyphosphoryl]methyl]pentanedioic acid
CID 22460555

Frequently Asked Questions

What is the IUPAC name of 2-[[hydroxy(phenylmethoxy)phosphoryl]methyl]pentanedioic acid?
The IUPAC name of 2-[[hydroxy(phenylmethoxy)phosphoryl]methyl]pentanedioic acid (CID 10448434) is 2-[[hydroxy(phenylmethoxy)phosphoryl]methyl]pentanedioic acid.
What is the SMILES notation for 2-[[hydroxy(phenylmethoxy)phosphoryl]methyl]pentanedioic acid?
The canonical SMILES for 2-[[hydroxy(phenylmethoxy)phosphoryl]methyl]pentanedioic acid is O=C(O)CCC(CP(=O)(O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[hydroxy(phenylmethoxy)phosphoryl]methyl]pentanedioic acid?
The InChIKey is JGRMTHDUZLFHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17O7P/c14-12(15)7-6-11(13(16)17)9-21(18,19)20-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 2-[[hydroxy(phenylmethoxy)phosphoryl]methyl]pentanedioic acid?
2-[[hydroxy(phenylmethoxy)phosphoryl]methyl]pentanedioic acid has a molecular weight of 316.25 g/mol, XLogP of 1.95, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[hydroxy(phenylmethoxy)phosphoryl]methyl]pentanedioic acid is sourced from PubChem (CID 10448434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).