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

C20H19NO5S — CID 18533154

IUPAC4-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)sulfanylmethyl]butanoic acid
SMILESCOc1ccc(SCC(CCN2C(=O)c3ccccc3C2=O)C(=O)O)cc1
InChIInChI=1S/C20H19NO5S/c1-26-14-6-8-15(9-7-14)27-12-13(20(24)25)10-11-21-18(22)16-4-2-3-5-17(16)19(21)23/h2-9,13H,10-12H2,1H3,(H,24,25)
InChIKeyJLMICRZDTPIVIW-UHFFFAOYSA-N
MW385.44 g/mol
LogP3.17
Rot. Bonds8

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

4-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)sulfanylmethyl]butanoic acid (PubChem CID 18533154) has the molecular formula C20H19NO5S and a molecular weight of 385.44 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)sulfanylmethyl]butanoic acid.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)sulfanylmethyl]butanoic acid
PubChem CID18533154
Molecular FormulaC20H19NO5S
Molecular Weight385.44 g/mol
Exact Mass385.10
IUPAC Name4-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)sulfanylmethyl]butanoic acid
SMILESCOc1ccc(SCC(CCN2C(=O)c3ccccc3C2=O)C(=O)O)cc1
InChIInChI=1S/C20H19NO5S/c1-26-14-6-8-15(9-7-14)27-12-13(20(24)25)10-11-21-18(22)16-4-2-3-5-17(16)19(21)23/h2-9,13H,10-12H2,1H3,(H,24,25)
InChIKeyJLMICRZDTPIVIW-UHFFFAOYSA-N
XLogP3.17
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.17
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 4-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)sulfanylmethyl]butanoic acid?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)sulfanylmethyl]butanoic acid (CID 18533154) is 4-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)sulfanylmethyl]butanoic acid.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)sulfanylmethyl]butanoic acid?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)sulfanylmethyl]butanoic acid is COc1ccc(SCC(CCN2C(=O)c3ccccc3C2=O)C(=O)O)cc1.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)sulfanylmethyl]butanoic acid?
The InChIKey is JLMICRZDTPIVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S/c1-26-14-6-8-15(9-7-14)27-12-13(20(24)25)10-11-21-18(22)16-4-2-3-5-17(16)19(21)23/h2-9,13H,10-12H2,1H3,(H,24,25).
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)sulfanylmethyl]butanoic acid?
4-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)sulfanylmethyl]butanoic acid has a molecular weight of 385.44 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)sulfanylmethyl]butanoic acid is sourced from PubChem (CID 18533154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).