2-[[[(1,3-dioxoisoindol-2-yl)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid

C21H20NO8P — CID 22460598

IUPAC2-[[[(1,3-dioxoisoindol-2-yl)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid
SMILESO=C(O)CCC(CP(=O)(O)C(c1ccccc1)N1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C21H20NO8P/c23-17(24)11-10-14(21(27)28)12-31(29,30)20(13-6-2-1-3-7-13)22-18(25)15-8-4-5-9-16(15)19(22)26/h1-9,14,20H,10-12H2,(H,23,24)(H,27,28)(H,29,30)
InChIKeyPFOFSASIKBTXBY-UHFFFAOYSA-N
MW445.36 g/mol
LogP2.82
Rot. Bonds9

About 2-[[[(1,3-dioxoisoindol-2-yl)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid

2-[[[(1,3-dioxoisoindol-2-yl)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid (PubChem CID 22460598) has the molecular formula C21H20NO8P and a molecular weight of 445.36 g/mol. Its IUPAC name is 2-[[[(1,3-dioxoisoindol-2-yl)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid.

Molecular Properties

Compound Name2-[[[(1,3-dioxoisoindol-2-yl)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid
PubChem CID22460598
Molecular FormulaC21H20NO8P
Molecular Weight445.36 g/mol
Exact Mass445.09
IUPAC Name2-[[[(1,3-dioxoisoindol-2-yl)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid
SMILESO=C(O)CCC(CP(=O)(O)C(c1ccccc1)N1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C21H20NO8P/c23-17(24)11-10-14(21(27)28)12-31(29,30)20(13-6-2-1-3-7-13)22-18(25)15-8-4-5-9-16(15)19(22)26/h1-9,14,20H,10-12H2,(H,23,24)(H,27,28)(H,29,30)
InChIKeyPFOFSASIKBTXBY-UHFFFAOYSA-N
XLogP2.82
TPSA149.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1,3-dioxoisoindol-2-yl)-(4-phenylphenyl)methyl]-ethylphosphinic acid
CID 134087622
2-[[[(2-chloroanilino)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid
CID 22460516
2-[[hydroxy-[(2-methylanilino)-phenylmethyl]phosphoryl]methyl]pentanedioic acid
CID 22460593
2-[[[(2-carboxyanilino)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid
CID 22460640
(3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
CID 762962
5-(1,3-dioxoisoindol-2-yl)hexanoic acid
CID 15847422
2-[[hydroxy(phenylmethoxy)phosphoryl]methyl]pentanedioic acid
CID 10448434
2-[[(2-fluorophenyl)-hydroxyphosphoryl]methyl]pentanedioic acid
CID 151105625
2-(1,3-dioxoisoindol-2-yl)-3-oxohexanedioic acid
CID 11738280
2-[(1,3-dioxoisoindol-2-yl)amino]pentanedioic acid
CID 175505324
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-diphenylphosphorylpropanoic acid
CID 22829099
2-[2-[benzyl(hydroxy)phosphoryl]propyl]pentanedioic acid
CID 19357697

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1,3-dioxoisoindol-2-yl)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid?
The IUPAC name of 2-[[[(1,3-dioxoisoindol-2-yl)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid (CID 22460598) is 2-[[[(1,3-dioxoisoindol-2-yl)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid.
What is the SMILES notation for 2-[[[(1,3-dioxoisoindol-2-yl)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid?
The canonical SMILES for 2-[[[(1,3-dioxoisoindol-2-yl)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid is O=C(O)CCC(CP(=O)(O)C(c1ccccc1)N1C(=O)c2ccccc2C1=O)C(=O)O.
What is the InChIKey of 2-[[[(1,3-dioxoisoindol-2-yl)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid?
The InChIKey is PFOFSASIKBTXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20NO8P/c23-17(24)11-10-14(21(27)28)12-31(29,30)20(13-6-2-1-3-7-13)22-18(25)15-8-4-5-9-16(15)19(22)26/h1-9,14,20H,10-12H2,(H,23,24)(H,27,28)(H,29,30).
What are the key properties of 2-[[[(1,3-dioxoisoindol-2-yl)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid?
2-[[[(1,3-dioxoisoindol-2-yl)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid has a molecular weight of 445.36 g/mol, XLogP of 2.82, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1,3-dioxoisoindol-2-yl)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid is sourced from PubChem (CID 22460598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).