5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)sulfanylmethyl]pentanoic acid

C21H21NO5S — CID 18533157

IUPAC5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)sulfanylmethyl]pentanoic acid
SMILESCOc1ccc(SCC(CCCN2C(=O)c3ccccc3C2=O)C(=O)O)cc1
InChIInChI=1S/C21H21NO5S/c1-27-15-8-10-16(11-9-15)28-13-14(21(25)26)5-4-12-22-19(23)17-6-2-3-7-18(17)20(22)24/h2-3,6-11,14H,4-5,12-13H2,1H3,(H,25,26)
InChIKeyFPXMAHGIKRNYAB-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.56
Rot. Bonds9

About 5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)sulfanylmethyl]pentanoic acid

5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)sulfanylmethyl]pentanoic acid (PubChem CID 18533157) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is 5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)sulfanylmethyl]pentanoic acid.

Molecular Properties

Compound Name5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)sulfanylmethyl]pentanoic acid
PubChem CID18533157
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Name5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)sulfanylmethyl]pentanoic acid
SMILESCOc1ccc(SCC(CCCN2C(=O)c3ccccc3C2=O)C(=O)O)cc1
InChIInChI=1S/C21H21NO5S/c1-27-15-8-10-16(11-9-15)28-13-14(21(25)26)5-4-12-22-19(23)17-6-2-3-7-18(17)20(22)24/h2-3,6-11,14H,4-5,12-13H2,1H3,(H,25,26)
InChIKeyFPXMAHGIKRNYAB-UHFFFAOYSA-N
XLogP3.56
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)sulfanylmethyl]pentanoic acid?
The IUPAC name of 5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)sulfanylmethyl]pentanoic acid (CID 18533157) is 5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)sulfanylmethyl]pentanoic acid.
What is the SMILES notation for 5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)sulfanylmethyl]pentanoic acid?
The canonical SMILES for 5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)sulfanylmethyl]pentanoic acid is COc1ccc(SCC(CCCN2C(=O)c3ccccc3C2=O)C(=O)O)cc1.
What is the InChIKey of 5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)sulfanylmethyl]pentanoic acid?
The InChIKey is FPXMAHGIKRNYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-27-15-8-10-16(11-9-15)28-13-14(21(25)26)5-4-12-22-19(23)17-6-2-3-7-18(17)20(22)24/h2-3,6-11,14H,4-5,12-13H2,1H3,(H,25,26).
What are the key properties of 5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)sulfanylmethyl]pentanoic acid?
5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)sulfanylmethyl]pentanoic acid has a molecular weight of 399.47 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)sulfanylmethyl]pentanoic acid is sourced from PubChem (CID 18533157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).