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

C8H12N2O4S — CID 20732634

IUPAC2-amino-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
SMILESCN1C(=O)CC(SCC(N)C(=O)O)C1=O
InChIInChI=1S/C8H12N2O4S/c1-10-6(11)2-5(7(10)12)15-3-4(9)8(13)14/h4-5H,2-3,9H2,1H3,(H,13,14)
InChIKeyBGARKGDURMIPLY-UHFFFAOYSA-N
MW232.26 g/mol
LogP-1.11
Rot. Bonds4

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

2-amino-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid (PubChem CID 20732634) has the molecular formula C8H12N2O4S and a molecular weight of 232.26 g/mol. Its IUPAC name is 2-amino-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
PubChem CID20732634
Molecular FormulaC8H12N2O4S
Molecular Weight232.26 g/mol
Exact Mass232.05
IUPAC Name2-amino-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
SMILESCN1C(=O)CC(SCC(N)C(=O)O)C1=O
InChIInChI=1S/C8H12N2O4S/c1-10-6(11)2-5(7(10)12)15-3-4(9)8(13)14/h4-5H,2-3,9H2,1H3,(H,13,14)
InChIKeyBGARKGDURMIPLY-UHFFFAOYSA-N
XLogP-1.11
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 5-1.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-amino-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
The IUPAC name of 2-amino-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid (CID 20732634) is 2-amino-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid is CN1C(=O)CC(SCC(N)C(=O)O)C1=O.
What is the InChIKey of 2-amino-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
The InChIKey is BGARKGDURMIPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4S/c1-10-6(11)2-5(7(10)12)15-3-4(9)8(13)14/h4-5H,2-3,9H2,1H3,(H,13,14).
What are the key properties of 2-amino-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
2-amino-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid has a molecular weight of 232.26 g/mol, XLogP of -1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid is sourced from PubChem (CID 20732634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).