3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2-methylpropanoic acid

C13H13NO4S — CID 64915488

IUPAC3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2-methylpropanoic acid
SMILESCC(CSCN1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C13H13NO4S/c1-8(13(17)18)6-19-7-14-11(15)9-4-2-3-5-10(9)12(14)16/h2-5,8H,6-7H2,1H3,(H,17,18)
InChIKeyRPCUKPRLCYOXRQ-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.69
Rot. Bonds5

About 3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2-methylpropanoic acid

3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2-methylpropanoic acid (PubChem CID 64915488) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is 3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2-methylpropanoic acid
PubChem CID64915488
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2-methylpropanoic acid
SMILESCC(CSCN1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C13H13NO4S/c1-8(13(17)18)6-19-7-14-11(15)9-4-2-3-5-10(9)12(14)16/h2-5,8H,6-7H2,1H3,(H,17,18)
InChIKeyRPCUKPRLCYOXRQ-UHFFFAOYSA-N
XLogP1.69
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(ethylsulfanylmethyl)isoindole-1,3-dione
CID 13458998
methyl 3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10620645
3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-methylpropanoic acid
CID 53215786
2-[(1,3-dioxoisoindol-2-yl)methyl]-3-methylbutanoic acid
CID 65222152
2-[(4-phenylphenyl)methylsulfanylmethyl]isoindole-1,3-dione
CID 15147130
2-methyl-3-(2-phenylethylsulfanyl)propanoic acid
CID 64916880
(2R)-4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoic acid
CID 834726
(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropanoic acid
CID 67719573
2-[(3R)-3-methyl-4-oxopentyl]isoindole-1,3-dione
CID 821234
2-(propan-2-yloxysulfanylcarbonylsulfanylmethyl)isoindole-1,3-dione
CID 102364257
2-methyl-3-[2-oxo-2-[(2-phenylacetyl)amino]ethyl]sulfanylpropanoic acid
CID 64914908
2-methyl-3-(3-phenylprop-2-ynylsulfanyl)propanoic acid
CID 64916277

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2-methylpropanoic acid?
The IUPAC name of 3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2-methylpropanoic acid (CID 64915488) is 3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2-methylpropanoic acid is CC(CSCN1C(=O)c2ccccc2C1=O)C(=O)O.
What is the InChIKey of 3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2-methylpropanoic acid?
The InChIKey is RPCUKPRLCYOXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-8(13(17)18)6-19-7-14-11(15)9-4-2-3-5-10(9)12(14)16/h2-5,8H,6-7H2,1H3,(H,17,18).
What are the key properties of 3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2-methylpropanoic acid?
3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2-methylpropanoic acid has a molecular weight of 279.32 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 64915488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).