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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Phthalimidopropionic acid
CID 86884
2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-methylbutanoic acid
CID 138417
N-Phthaloyl-DL-methionine
CID 225946
Pht-Ala-OH
CID 720644
Benzoyl-dl-methionine
CID 295480
4-carbamoyl-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid
CID 98204
2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)hexanoic acid
CID 3090892
4-[(phenylcarbonyl)amino]tetrahydrothiophen-3-yl 4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanoate
CID 4563378
(R)-4-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-2-[(S)-3-methyl-1-((S)-1-methylcarbamoyl-2-phenyl-ethylcarbamoyl)-butylamino]-butyric acid
CID 10436776
2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanoic acid
CID 344256
2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-(methylsulfinyl)butanoic acid
CID 2920753
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-methylpentanoic acid
CID 594907

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).