2-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanylacetic acid

C15H17NO5S — CID 2053267

IUPAC2-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanylacetic acid
SMILESCCCOc1ccc(N2C(=O)C[C@H](SCC(=O)O)C2=O)cc1
InChIInChI=1S/C15H17NO5S/c1-2-7-21-11-5-3-10(4-6-11)16-13(17)8-12(15(16)20)22-9-14(18)19/h3-6,12H,2,7-9H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeyAYYMLDSTRUJRGN-LBPRGKRZSA-N
MW323.37 g/mol
LogP1.93
Rot. Bonds7

About 2-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanylacetic acid

2-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanylacetic acid (PubChem CID 2053267) has the molecular formula C15H17NO5S and a molecular weight of 323.37 g/mol. Its IUPAC name is 2-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanylacetic acid
PubChem CID2053267
Molecular FormulaC15H17NO5S
Molecular Weight323.37 g/mol
Exact Mass323.08
IUPAC Name2-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanylacetic acid
SMILESCCCOc1ccc(N2C(=O)C[C@H](SCC(=O)O)C2=O)cc1
InChIInChI=1S/C15H17NO5S/c1-2-7-21-11-5-3-10(4-6-11)16-13(17)8-12(15(16)20)22-9-14(18)19/h3-6,12H,2,7-9H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeyAYYMLDSTRUJRGN-LBPRGKRZSA-N
XLogP1.93
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminoethylsulfanyl)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione;hydron;chloride
CID 653629
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetic acid
CID 711215
2-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 7034600
N-(4-chlorophenyl)-2-[(3R)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 40617754
(3R)-3-[4-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 7986469
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 1243819
[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate
CID 2850684
(2-amino-2-oxoethyl)-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]azanium
CID 7034592
[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-ethyl-N-(4-methoxyphenyl)carbamimidothioate
CID 4059183
ethyl 2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 51568637
3-[3-[[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]amino]propylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 4302030
(3S)-3-(cyclopropylamino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 92693012

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanylacetic acid?
The IUPAC name of 2-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanylacetic acid (CID 2053267) is 2-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanylacetic acid?
The canonical SMILES for 2-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanylacetic acid is CCCOc1ccc(N2C(=O)C[C@H](SCC(=O)O)C2=O)cc1.
What is the InChIKey of 2-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanylacetic acid?
The InChIKey is AYYMLDSTRUJRGN-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17NO5S/c1-2-7-21-11-5-3-10(4-6-11)16-13(17)8-12(15(16)20)22-9-14(18)19/h3-6,12H,2,7-9H2,1H3,(H,18,19)/t12-/m0/s1.
What are the key properties of 2-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanylacetic acid?
2-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanylacetic acid has a molecular weight of 323.37 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanylacetic acid is sourced from PubChem (CID 2053267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).