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

C10H15NO4S — CID 43638371

IUPAC3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpropanoic acid
SMILESCC(C)N1C(=O)CC(SCCC(=O)O)C1=O
InChIInChI=1S/C10H15NO4S/c1-6(2)11-8(12)5-7(10(11)15)16-4-3-9(13)14/h6-7H,3-5H2,1-2H3,(H,13,14)
InChIKeyVSHXLFIADPWAFF-UHFFFAOYSA-N
MW245.30 g/mol
LogP0.73
Rot. Bonds5

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

3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpropanoic acid (PubChem CID 43638371) has the molecular formula C10H15NO4S and a molecular weight of 245.30 g/mol. Its IUPAC name is 3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpropanoic acid
PubChem CID43638371
Molecular FormulaC10H15NO4S
Molecular Weight245.30 g/mol
Exact Mass245.07
IUPAC Name3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpropanoic acid
SMILESCC(C)N1C(=O)CC(SCCC(=O)O)C1=O
InChIInChI=1S/C10H15NO4S/c1-6(2)11-8(12)5-7(10(11)15)16-4-3-9(13)14/h6-7H,3-5H2,1-2H3,(H,13,14)
InChIKeyVSHXLFIADPWAFF-UHFFFAOYSA-N
XLogP0.73
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 50.73
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-{[1-(Carboxymethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}-2-acetamidopropanoic acid
CID 23647354
(3-Ethyl-2,4-dioxo-thiazolidin-5-yl)-acetic acid
CID 2793672
N-succinylmethionine
CID 14536911
(2S)-2-(2,5-dioxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid
CID 14536913
S-(1-Ethyl-2,5-dioxopyrrolidin-3-yl)-L-cysteine
CID 58071243
(2~{R})-2-azanyl-3-[(3~{R})-1-ethyl-2,5-bis(oxidanylidene)pyrrolidin-3-yl]sulfanyl-propanoic acid
CID 137348529
(2,4-Dioxo-3-propyl-1,3-thiazolidin-5-YL)acetic acid
CID 2793671
2-Acetylsulfanyl-2-(2,5-dioxopyrrolidin-1-yl)acetic acid
CID 19966560
2-(2-Oxo-2-pyrrolidin-1-ylethyl)sulfanylpropanoic acid
CID 20339947
2-Amino-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
CID 20732634
3-Methylsulfanyl-1-propan-2-ylpyrrolidine-2,5-dione
CID 20777967
2-(2,5-Dioxopyrrolidin-1-yl)-3-(methyldisulfanyl)propanoic acid
CID 22494793

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpropanoic acid?
The IUPAC name of 3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpropanoic acid (CID 43638371) is 3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpropanoic acid?
The canonical SMILES for 3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpropanoic acid is CC(C)N1C(=O)CC(SCCC(=O)O)C1=O.
What is the InChIKey of 3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpropanoic acid?
The InChIKey is VSHXLFIADPWAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S/c1-6(2)11-8(12)5-7(10(11)15)16-4-3-9(13)14/h6-7H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpropanoic acid?
3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpropanoic acid has a molecular weight of 245.30 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpropanoic acid is sourced from PubChem (CID 43638371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).