1-[(E)-1-amino-3-oxobut-1-en-2-yl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione

C11H16N2O3S — CID 176986682

IUPAC1-[(E)-1-amino-3-oxobut-1-en-2-yl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
SMILESCC(=O)/C(=C\N)N1C(=O)CC(SC(C)C)C1=O
InChIInChI=1S/C11H16N2O3S/c1-6(2)17-9-4-10(15)13(11(9)16)8(5-12)7(3)14/h5-6,9H,4,12H2,1-3H3/b8-5+
InChIKeyBLYADVOOEDKDJK-VMPITWQZSA-N
MW256.33 g/mol
LogP0.64
Rot. Bonds4

About 1-[(E)-1-amino-3-oxobut-1-en-2-yl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione

1-[(E)-1-amino-3-oxobut-1-en-2-yl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione (PubChem CID 176986682) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 1-[(E)-1-amino-3-oxobut-1-en-2-yl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[(E)-1-amino-3-oxobut-1-en-2-yl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
PubChem CID176986682
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name1-[(E)-1-amino-3-oxobut-1-en-2-yl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
SMILESCC(=O)/C(=C\N)N1C(=O)CC(SC(C)C)C1=O
InChIInChI=1S/C11H16N2O3S/c1-6(2)17-9-4-10(15)13(11(9)16)8(5-12)7(3)14/h5-6,9H,4,12H2,1-3H3/b8-5+
InChIKeyBLYADVOOEDKDJK-VMPITWQZSA-N
XLogP0.64
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) acetate
CID 166731682
1-methylsulfanyl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 154954072
1-[(4-acetylcyclohexyl)methyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 134491687
(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) 2-methylpropanoate;1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 159700204
methyl 4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)benzoate
CID 23775014
methane;1-(7-methyl-6-oxooctyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 167621427
N-[1-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropan-2-yl]acetamide;formamide
CID 145189441
4-[(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)methyl]-N-hydroxycyclohexane-1-carboxamide;ethane;molecular hydrogen
CID 144786297
6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-[2-(2-methylpropylsulfonyl)ethyl]hexanamide
CID 118360441
N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-methylhexanamide
CID 143795455
5-methyl-1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidin-2-one
CID 129157172
6-(2,5-dioxo-3-pentan-2-ylsulfanylpyrrolidin-1-yl)hexanehydrazide
CID 121328368

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-amino-3-oxobut-1-en-2-yl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-[(E)-1-amino-3-oxobut-1-en-2-yl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione (CID 176986682) is 1-[(E)-1-amino-3-oxobut-1-en-2-yl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[(E)-1-amino-3-oxobut-1-en-2-yl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[(E)-1-amino-3-oxobut-1-en-2-yl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione is CC(=O)/C(=C\N)N1C(=O)CC(SC(C)C)C1=O.
What is the InChIKey of 1-[(E)-1-amino-3-oxobut-1-en-2-yl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione?
The InChIKey is BLYADVOOEDKDJK-VMPITWQZSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-6(2)17-9-4-10(15)13(11(9)16)8(5-12)7(3)14/h5-6,9H,4,12H2,1-3H3/b8-5+.
What are the key properties of 1-[(E)-1-amino-3-oxobut-1-en-2-yl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione?
1-[(E)-1-amino-3-oxobut-1-en-2-yl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione has a molecular weight of 256.33 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-amino-3-oxobut-1-en-2-yl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 176986682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).