2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanoic acid

C13H13NO4S — CID 2732736

IUPAC2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanoic acid
SMILESCC(SC1CC(=O)N(c2ccccc2)C1=O)C(=O)O
InChIInChI=1S/C13H13NO4S/c1-8(13(17)18)19-10-7-11(15)14(12(10)16)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,17,18)
InChIKeyARXUAWFYWSOKCR-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.52
Rot. Bonds4

About 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanoic acid

2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanoic acid (PubChem CID 2732736) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanoic acid
PubChem CID2732736
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanoic acid
SMILESCC(SC1CC(=O)N(c2ccccc2)C1=O)C(=O)O
InChIInChI=1S/C13H13NO4S/c1-8(13(17)18)19-10-7-11(15)14(12(10)16)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,17,18)
InChIKeyARXUAWFYWSOKCR-UHFFFAOYSA-N
XLogP1.52
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.52
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

3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbutanoic acid
CID 66137609
2-[2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 43827038
(2R)-2-amino-3-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoic acid
CID 7036766
(2S)-2-amino-3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoic acid
CID 7036768
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetic acid
CID 711215
methyl 3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate
CID 66113773
methyl 4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)benzoate
CID 23775014
3-[3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropylsulfanyl]-1-phenylpyrrolidine-2,5-dione
CID 132966697
1-[4-(2,2-dimethyl-3-oxo-4-phenylbutyl)phenyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 155068574
2-[1-[2,5-bis(methoxycarbonyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 43860684
3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoate
CID 6925384
(2S)-3-(2-chlorophenyl)-2-[(3R)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 28748220

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanoic acid?
The IUPAC name of 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanoic acid (CID 2732736) is 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanoic acid?
The canonical SMILES for 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanoic acid is CC(SC1CC(=O)N(c2ccccc2)C1=O)C(=O)O.
What is the InChIKey of 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanoic acid?
The InChIKey is ARXUAWFYWSOKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-8(13(17)18)19-10-7-11(15)14(12(10)16)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,17,18).
What are the key properties of 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanoic acid?
2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanoic acid has a molecular weight of 279.32 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanoic acid is sourced from PubChem (CID 2732736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).