(2,5-dioxopyrrolidin-1-yl) 2-(methylamino)-3-methylsulfanylpropanoate

C9H14N2O4S — CID 58609517

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-(methylamino)-3-methylsulfanylpropanoate
SMILESCNC(CSC)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C9H14N2O4S/c1-10-6(5-16-2)9(14)15-11-7(12)3-4-8(11)13/h6,10H,3-5H2,1-2H3
InChIKeyDJEWETULTYCMEK-UHFFFAOYSA-N
MW246.29 g/mol
LogP-0.46
Rot. Bonds5

About (2,5-dioxopyrrolidin-1-yl) 2-(methylamino)-3-methylsulfanylpropanoate

(2,5-dioxopyrrolidin-1-yl) 2-(methylamino)-3-methylsulfanylpropanoate (PubChem CID 58609517) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-(methylamino)-3-methylsulfanylpropanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-(methylamino)-3-methylsulfanylpropanoate
PubChem CID58609517
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-(methylamino)-3-methylsulfanylpropanoate
SMILESCNC(CSC)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C9H14N2O4S/c1-10-6(5-16-2)9(14)15-11-7(12)3-4-8(11)13/h6,10H,3-5H2,1-2H3
InChIKeyDJEWETULTYCMEK-UHFFFAOYSA-N
XLogP-0.46
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-(methylamino)-3-methylsulfanylpropanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-(methylamino)-3-methylsulfanylpropanoate (CID 58609517) is (2,5-dioxopyrrolidin-1-yl) 2-(methylamino)-3-methylsulfanylpropanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-(methylamino)-3-methylsulfanylpropanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-(methylamino)-3-methylsulfanylpropanoate is CNC(CSC)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-(methylamino)-3-methylsulfanylpropanoate?
The InChIKey is DJEWETULTYCMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-10-6(5-16-2)9(14)15-11-7(12)3-4-8(11)13/h6,10H,3-5H2,1-2H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-(methylamino)-3-methylsulfanylpropanoate?
(2,5-dioxopyrrolidin-1-yl) 2-(methylamino)-3-methylsulfanylpropanoate has a molecular weight of 246.29 g/mol, XLogP of -0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-(methylamino)-3-methylsulfanylpropanoate is sourced from PubChem (CID 58609517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).