2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylsulfanylbutanoic acid

C16H18N2O5S — CID 3245303

IUPAC2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)CCN1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C16H18N2O5S/c1-24-9-7-12(16(22)23)17-13(19)6-8-18-14(20)10-4-2-3-5-11(10)15(18)21/h2-5,12H,6-9H2,1H3,(H,17,19)(H,22,23)
InChIKeyQDZQMZUUSMZLCH-UHFFFAOYSA-N
MW350.40 g/mol
LogP1.00
Rot. Bonds8

About 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylsulfanylbutanoic acid

2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 3245303) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylsulfanylbutanoic acid
PubChem CID3245303
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Name2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)CCN1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C16H18N2O5S/c1-24-9-7-12(16(22)23)17-13(19)6-8-18-14(20)10-4-2-3-5-11(10)15(18)21/h2-5,12H,6-9H2,1H3,(H,17,19)(H,22,23)
InChIKeyQDZQMZUUSMZLCH-UHFFFAOYSA-N
XLogP1.00
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.00
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 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylsulfanylbutanoic acid (CID 3245303) is 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)CCN1C(=O)c2ccccc2C1=O)C(=O)O.
What is the InChIKey of 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is QDZQMZUUSMZLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-24-9-7-12(16(22)23)17-13(19)6-8-18-14(20)10-4-2-3-5-11(10)15(18)21/h2-5,12H,6-9H2,1H3,(H,17,19)(H,22,23).
What are the key properties of 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylsulfanylbutanoic acid?
2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 350.40 g/mol, XLogP of 1.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 3245303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).