(2S)-2-(1,3-dioxoisoindol-2-yl)-3-diphenylphosphorylpropanoic acid

C23H18NO5P — CID 22829099

IUPAC(2S)-2-(1,3-dioxoisoindol-2-yl)-3-diphenylphosphorylpropanoic acid
SMILESO=C(O)[C@@H](CP(=O)(c1ccccc1)c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H18NO5P/c25-21-18-13-7-8-14-19(18)22(26)24(21)20(23(27)28)15-30(29,16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,20H,15H2,(H,27,28)/t20-/m1/s1
InChIKeyQNURVPRFPYMDTF-HXUWFJFHSA-N
MW419.37 g/mol
LogP2.75
Rot. Bonds6

About (2S)-2-(1,3-dioxoisoindol-2-yl)-3-diphenylphosphorylpropanoic acid

(2S)-2-(1,3-dioxoisoindol-2-yl)-3-diphenylphosphorylpropanoic acid (PubChem CID 22829099) has the molecular formula C23H18NO5P and a molecular weight of 419.37 g/mol. Its IUPAC name is (2S)-2-(1,3-dioxoisoindol-2-yl)-3-diphenylphosphorylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(1,3-dioxoisoindol-2-yl)-3-diphenylphosphorylpropanoic acid
PubChem CID22829099
Molecular FormulaC23H18NO5P
Molecular Weight419.37 g/mol
Exact Mass419.09
IUPAC Name(2S)-2-(1,3-dioxoisoindol-2-yl)-3-diphenylphosphorylpropanoic acid
SMILESO=C(O)[C@@H](CP(=O)(c1ccccc1)c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H18NO5P/c25-21-18-13-7-8-14-19(18)22(26)24(21)20(23(27)28)15-30(29,16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,20H,15H2,(H,27,28)/t20-/m1/s1
InChIKeyQNURVPRFPYMDTF-HXUWFJFHSA-N
XLogP2.75
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.37
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-[[(2R)-2-carboxy-2-(1,3-dioxoisoindol-2-yl)ethyl]disulfanyl]-2-(1,3-dioxoisoindol-2-yl)propanoic acid
CID 11970104
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methoxybutanoic acid
CID 102042590
2-(1,3-dioxoisoindol-2-yl)-4,4-dimethylpentanoic acid
CID 130960815
2,2,3,3-tetradeuterio-4-(1,3-dioxoisoindol-2-yl)pentanedioic acid
CID 87103523
ethyl 2-(1,3-dioxoisoindol-2-yl)-3-[ethoxy(phenyl)phosphoryl]propanoate
CID 24830868
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid
CID 154722861
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoic acid
CID 604114
2-(1,3-dioxoisoindol-2-yl)-5-phenylpent-4-ynoic acid
CID 10990785
2-[(2S)-3-hydroxy-1-oxo-1-phenylpropan-2-yl]isoindole-1,3-dione
CID 11140972
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-(2-formylphenyl)propanoic acid
CID 101249353
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)propanoic acid
CID 154723091
2-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propanoic acid
CID 175668475

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-3-diphenylphosphorylpropanoic acid?
The IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-3-diphenylphosphorylpropanoic acid (CID 22829099) is (2S)-2-(1,3-dioxoisoindol-2-yl)-3-diphenylphosphorylpropanoic acid.
What is the SMILES notation for (2S)-2-(1,3-dioxoisoindol-2-yl)-3-diphenylphosphorylpropanoic acid?
The canonical SMILES for (2S)-2-(1,3-dioxoisoindol-2-yl)-3-diphenylphosphorylpropanoic acid is O=C(O)[C@@H](CP(=O)(c1ccccc1)c1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-2-(1,3-dioxoisoindol-2-yl)-3-diphenylphosphorylpropanoic acid?
The InChIKey is QNURVPRFPYMDTF-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H18NO5P/c25-21-18-13-7-8-14-19(18)22(26)24(21)20(23(27)28)15-30(29,16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,20H,15H2,(H,27,28)/t20-/m1/s1.
What are the key properties of (2S)-2-(1,3-dioxoisoindol-2-yl)-3-diphenylphosphorylpropanoic acid?
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-diphenylphosphorylpropanoic acid has a molecular weight of 419.37 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dioxoisoindol-2-yl)-3-diphenylphosphorylpropanoic acid is sourced from PubChem (CID 22829099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).