3-(2-amino-4-methyl-3-oxopentyl)sulfanyl-1-ethylpyrrolidine-2,5-dione

C12H20N2O3S — CID 167447952

IUPAC3-(2-amino-4-methyl-3-oxopentyl)sulfanyl-1-ethylpyrrolidine-2,5-dione
SMILESCCN1C(=O)CC(SCC(N)C(=O)C(C)C)C1=O
InChIInChI=1S/C12H20N2O3S/c1-4-14-10(15)5-9(12(14)17)18-6-8(13)11(16)7(2)3/h7-9H,4-6,13H2,1-3H3
InChIKeyOCPATWWGMLRPNQ-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.42
Rot. Bonds6

About 3-(2-amino-4-methyl-3-oxopentyl)sulfanyl-1-ethylpyrrolidine-2,5-dione

3-(2-amino-4-methyl-3-oxopentyl)sulfanyl-1-ethylpyrrolidine-2,5-dione (PubChem CID 167447952) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 3-(2-amino-4-methyl-3-oxopentyl)sulfanyl-1-ethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(2-amino-4-methyl-3-oxopentyl)sulfanyl-1-ethylpyrrolidine-2,5-dione
PubChem CID167447952
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name3-(2-amino-4-methyl-3-oxopentyl)sulfanyl-1-ethylpyrrolidine-2,5-dione
SMILESCCN1C(=O)CC(SCC(N)C(=O)C(C)C)C1=O
InChIInChI=1S/C12H20N2O3S/c1-4-14-10(15)5-9(12(14)17)18-6-8(13)11(16)7(2)3/h7-9H,4-6,13H2,1-3H3
InChIKeyOCPATWWGMLRPNQ-UHFFFAOYSA-N
XLogP0.42
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.42
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

(5R)-5-amino-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoic acid
CID 159589502
1-ethyl-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrolidine-2,5-dione
CID 162242398
methyl (5R)-5-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoate bromide
CID 157166060
ethyl (5R)-5-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoate
CID 160938065
3-(2-aminopropylsulfanyl)-1-propan-2-ylpyrrolidine-2,5-dione
CID 66217266
1-(5-methylhexyl)-3-(2-methylpropylsulfanyl)pyrrolidine-2,5-dione
CID 154948740
3-(2-aminopent-3-ynylsulfanyl)-1-(7-methyl-6-oxooctyl)pyrrolidine-2,5-dione
CID 164557899
4-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butyl-triphenylphosphanium
CID 138521860
2-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl-triphenylphosphanium bromide
CID 138521797
2-amino-3-[2,5-dioxo-1-[3-oxo-3-(2-propoxyethylamino)propyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 118017222
6-[3-[(2R)-2-amino-4-methyl-3-oxopentyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-(6-methylheptyl)hexanamide;(2R)-4-methyl-3-methylidene-1-(4-methylpentyldisulfanyl)pentan-2-amine;N-(7-methyl-6-oxooctyl)-3-(4-methylpentyldisulfanyl)propanamide;1-(7-methyl-6-oxooctyl)-3-(4-methylpentylsulfanyl)pyrrolidine-2,5-dione;1-(12-methyl-11-oxotridecyl)-3-(4-methylpentylsulfanyl)pyrrolidine-2,5-dione
CID 162099726
3-(3-methylbutylsulfanyl)-1-(3-methyl-2-oxobutyl)pyrrolidine-2,5-dione
CID 170530784

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-methyl-3-oxopentyl)sulfanyl-1-ethylpyrrolidine-2,5-dione?
The IUPAC name of 3-(2-amino-4-methyl-3-oxopentyl)sulfanyl-1-ethylpyrrolidine-2,5-dione (CID 167447952) is 3-(2-amino-4-methyl-3-oxopentyl)sulfanyl-1-ethylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(2-amino-4-methyl-3-oxopentyl)sulfanyl-1-ethylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(2-amino-4-methyl-3-oxopentyl)sulfanyl-1-ethylpyrrolidine-2,5-dione is CCN1C(=O)CC(SCC(N)C(=O)C(C)C)C1=O.
What is the InChIKey of 3-(2-amino-4-methyl-3-oxopentyl)sulfanyl-1-ethylpyrrolidine-2,5-dione?
The InChIKey is OCPATWWGMLRPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-4-14-10(15)5-9(12(14)17)18-6-8(13)11(16)7(2)3/h7-9H,4-6,13H2,1-3H3.
What are the key properties of 3-(2-amino-4-methyl-3-oxopentyl)sulfanyl-1-ethylpyrrolidine-2,5-dione?
3-(2-amino-4-methyl-3-oxopentyl)sulfanyl-1-ethylpyrrolidine-2,5-dione has a molecular weight of 272.37 g/mol, XLogP of 0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-methyl-3-oxopentyl)sulfanyl-1-ethylpyrrolidine-2,5-dione is sourced from PubChem (CID 167447952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).