2-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid

C9H13NO4S — CID 64916699

IUPAC2-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
SMILESCC(CSC1CC(=O)N(C)C1=O)C(=O)O
InChIInChI=1S/C9H13NO4S/c1-5(9(13)14)4-15-6-3-7(11)10(2)8(6)12/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyFLARXXZIMFVHRW-UHFFFAOYSA-N
MW231.27 g/mol
LogP0.20
Rot. Bonds4

About 2-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid

2-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid (PubChem CID 64916699) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is 2-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
PubChem CID64916699
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name2-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
SMILESCC(CSC1CC(=O)N(C)C1=O)C(=O)O
InChIInChI=1S/C9H13NO4S/c1-5(9(13)14)4-15-6-3-7(11)10(2)8(6)12/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyFLARXXZIMFVHRW-UHFFFAOYSA-N
XLogP0.20
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
The IUPAC name of 2-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid (CID 64916699) is 2-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid is CC(CSC1CC(=O)N(C)C1=O)C(=O)O.
What is the InChIKey of 2-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
The InChIKey is FLARXXZIMFVHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S/c1-5(9(13)14)4-15-6-3-7(11)10(2)8(6)12/h5-6H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 2-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
2-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid has a molecular weight of 231.27 g/mol, XLogP of 0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid is sourced from PubChem (CID 64916699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).