2-[(2R)-1-carboxy-3-naphthalen-1-ylpropan-2-yl]-1,3-dioxoisoindole-5-carboxylic acid

C23H17NO6 — CID 24764434

IUPAC2-[(2R)-1-carboxy-3-naphthalen-1-ylpropan-2-yl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)C[C@@H](Cc1cccc2ccccc12)N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C23H17NO6/c25-20(26)12-16(10-14-6-3-5-13-4-1-2-7-17(13)14)24-21(27)18-9-8-15(23(29)30)11-19(18)22(24)28/h1-9,11,16H,10,12H2,(H,25,26)(H,29,30)/t16-/m1/s1
InChIKeyGPOKTQCDBPECSS-MRXNPFEDSA-N
MW403.39 g/mol
LogP3.22
Rot. Bonds6

About 2-[(2R)-1-carboxy-3-naphthalen-1-ylpropan-2-yl]-1,3-dioxoisoindole-5-carboxylic acid

2-[(2R)-1-carboxy-3-naphthalen-1-ylpropan-2-yl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 24764434) has the molecular formula C23H17NO6 and a molecular weight of 403.39 g/mol. Its IUPAC name is 2-[(2R)-1-carboxy-3-naphthalen-1-ylpropan-2-yl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2R)-1-carboxy-3-naphthalen-1-ylpropan-2-yl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID24764434
Molecular FormulaC23H17NO6
Molecular Weight403.39 g/mol
Exact Mass403.11
IUPAC Name2-[(2R)-1-carboxy-3-naphthalen-1-ylpropan-2-yl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)C[C@@H](Cc1cccc2ccccc12)N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C23H17NO6/c25-20(26)12-16(10-14-6-3-5-13-4-1-2-7-17(13)14)24-21(27)18-9-8-15(23(29)30)11-19(18)22(24)28/h1-9,11,16H,10,12H2,(H,25,26)(H,29,30)/t16-/m1/s1
InChIKeyGPOKTQCDBPECSS-MRXNPFEDSA-N
XLogP3.22
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-carboxy-3-naphthalen-1-ylpropan-2-yl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[(2R)-1-carboxy-3-naphthalen-1-ylpropan-2-yl]-1,3-dioxoisoindole-5-carboxylic acid (CID 24764434) is 2-[(2R)-1-carboxy-3-naphthalen-1-ylpropan-2-yl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[(2R)-1-carboxy-3-naphthalen-1-ylpropan-2-yl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[(2R)-1-carboxy-3-naphthalen-1-ylpropan-2-yl]-1,3-dioxoisoindole-5-carboxylic acid is O=C(O)C[C@@H](Cc1cccc2ccccc12)N1C(=O)c2ccc(C(=O)O)cc2C1=O.
What is the InChIKey of 2-[(2R)-1-carboxy-3-naphthalen-1-ylpropan-2-yl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is GPOKTQCDBPECSS-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H17NO6/c25-20(26)12-16(10-14-6-3-5-13-4-1-2-7-17(13)14)24-21(27)18-9-8-15(23(29)30)11-19(18)22(24)28/h1-9,11,16H,10,12H2,(H,25,26)(H,29,30)/t16-/m1/s1.
What are the key properties of 2-[(2R)-1-carboxy-3-naphthalen-1-ylpropan-2-yl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[(2R)-1-carboxy-3-naphthalen-1-ylpropan-2-yl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 403.39 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-carboxy-3-naphthalen-1-ylpropan-2-yl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 24764434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).