3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1-methylpyrrolidine-2,5-dione

C10H18N2O3S — CID 106160462

IUPAC3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1-methylpyrrolidine-2,5-dione
SMILESCSC(CO)C(C)NC1CC(=O)N(C)C1=O
InChIInChI=1S/C10H18N2O3S/c1-6(8(5-13)16-3)11-7-4-9(14)12(2)10(7)15/h6-8,11,13H,4-5H2,1-3H3
InChIKeyKQLGXDOXGWQETD-UHFFFAOYSA-N
MW246.33 g/mol
LogP-0.55
Rot. Bonds5

About 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1-methylpyrrolidine-2,5-dione

3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1-methylpyrrolidine-2,5-dione (PubChem CID 106160462) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1-methylpyrrolidine-2,5-dione
PubChem CID106160462
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Name3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1-methylpyrrolidine-2,5-dione
SMILESCSC(CO)C(C)NC1CC(=O)N(C)C1=O
InChIInChI=1S/C10H18N2O3S/c1-6(8(5-13)16-3)11-7-4-9(14)12(2)10(7)15/h6-8,11,13H,4-5H2,1-3H3
InChIKeyKQLGXDOXGWQETD-UHFFFAOYSA-N
XLogP-0.55
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxybutan-2-ylamino)-1-methylpyrrolidine-2,5-dione
CID 107358045
2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]propanoic acid
CID 43638674
3-(1-aminopropan-2-ylamino)-1-methylpyrrolidine-2,5-dione
CID 103390234
(3S)-1-methyl-3-[[(1S)-1-phenylethyl]amino]pyrrolidine-2,5-dione
CID 7377821
3-methyl-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)butanamide
CID 58708342
1-methyl-3-[[(1R)-1-pyridin-4-ylethyl]amino]pyrrolidine-2,5-dione
CID 107358038
1-methyl-3-[[(1S)-1-pyridin-4-ylethyl]amino]pyrrolidine-2,5-dione
CID 107358037
1-methyl-3-(1-pyridin-4-ylethylamino)pyrrolidine-2,5-dione
CID 43636029
2-cyclopropyl-2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]acetic acid
CID 62695032
(4S)-5-fluoro-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-5-oxopentanoic acid
CID 90168311
3-[[(1S)-1-(2-bromophenyl)ethyl]amino]-1-methylpyrrolidine-2,5-dione
CID 107358023
3-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-1-methylpyrrolidine-2,5-dione
CID 107358021

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1-methylpyrrolidine-2,5-dione?
The IUPAC name of 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1-methylpyrrolidine-2,5-dione (CID 106160462) is 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1-methylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1-methylpyrrolidine-2,5-dione is CSC(CO)C(C)NC1CC(=O)N(C)C1=O.
What is the InChIKey of 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1-methylpyrrolidine-2,5-dione?
The InChIKey is KQLGXDOXGWQETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-6(8(5-13)16-3)11-7-4-9(14)12(2)10(7)15/h6-8,11,13H,4-5H2,1-3H3.
What are the key properties of 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1-methylpyrrolidine-2,5-dione?
3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1-methylpyrrolidine-2,5-dione has a molecular weight of 246.33 g/mol, XLogP of -0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 106160462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).