3-[1,3-dioxo-5-[(2-phenylsulfanylacetyl)amino]isoindol-2-yl]propanoic acid

C19H16N2O5S — CID 2221901

IUPAC3-[1,3-dioxo-5-[(2-phenylsulfanylacetyl)amino]isoindol-2-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)c2ccc(NC(=O)CSc3ccccc3)cc2C1=O
InChIInChI=1S/C19H16N2O5S/c22-16(11-27-13-4-2-1-3-5-13)20-12-6-7-14-15(10-12)19(26)21(18(14)25)9-8-17(23)24/h1-7,10H,8-9,11H2,(H,20,22)(H,23,24)
InChIKeyULBOBBLKHXRABE-UHFFFAOYSA-N
MW384.41 g/mol
LogP2.49
Rot. Bonds7

About 3-[1,3-dioxo-5-[(2-phenylsulfanylacetyl)amino]isoindol-2-yl]propanoic acid

3-[1,3-dioxo-5-[(2-phenylsulfanylacetyl)amino]isoindol-2-yl]propanoic acid (PubChem CID 2221901) has the molecular formula C19H16N2O5S and a molecular weight of 384.41 g/mol. Its IUPAC name is 3-[1,3-dioxo-5-[(2-phenylsulfanylacetyl)amino]isoindol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1,3-dioxo-5-[(2-phenylsulfanylacetyl)amino]isoindol-2-yl]propanoic acid
PubChem CID2221901
Molecular FormulaC19H16N2O5S
Molecular Weight384.41 g/mol
Exact Mass384.08
IUPAC Name3-[1,3-dioxo-5-[(2-phenylsulfanylacetyl)amino]isoindol-2-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)c2ccc(NC(=O)CSc3ccccc3)cc2C1=O
InChIInChI=1S/C19H16N2O5S/c22-16(11-27-13-4-2-1-3-5-13)20-12-6-7-14-15(10-12)19(26)21(18(14)25)9-8-17(23)24/h1-7,10H,8-9,11H2,(H,20,22)(H,23,24)
InChIKeyULBOBBLKHXRABE-UHFFFAOYSA-N
XLogP2.49
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.49
H-Bond Donors ≤ 52
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 3-[1,3-dioxo-5-[(2-phenylsulfanylacetyl)amino]isoindol-2-yl]propanoic acid?
The IUPAC name of 3-[1,3-dioxo-5-[(2-phenylsulfanylacetyl)amino]isoindol-2-yl]propanoic acid (CID 2221901) is 3-[1,3-dioxo-5-[(2-phenylsulfanylacetyl)amino]isoindol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1,3-dioxo-5-[(2-phenylsulfanylacetyl)amino]isoindol-2-yl]propanoic acid?
The canonical SMILES for 3-[1,3-dioxo-5-[(2-phenylsulfanylacetyl)amino]isoindol-2-yl]propanoic acid is O=C(O)CCN1C(=O)c2ccc(NC(=O)CSc3ccccc3)cc2C1=O.
What is the InChIKey of 3-[1,3-dioxo-5-[(2-phenylsulfanylacetyl)amino]isoindol-2-yl]propanoic acid?
The InChIKey is ULBOBBLKHXRABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5S/c22-16(11-27-13-4-2-1-3-5-13)20-12-6-7-14-15(10-12)19(26)21(18(14)25)9-8-17(23)24/h1-7,10H,8-9,11H2,(H,20,22)(H,23,24).
What are the key properties of 3-[1,3-dioxo-5-[(2-phenylsulfanylacetyl)amino]isoindol-2-yl]propanoic acid?
3-[1,3-dioxo-5-[(2-phenylsulfanylacetyl)amino]isoindol-2-yl]propanoic acid has a molecular weight of 384.41 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-dioxo-5-[(2-phenylsulfanylacetyl)amino]isoindol-2-yl]propanoic acid is sourced from PubChem (CID 2221901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).