(2,5-dioxopyrrolidin-1-yl) 3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpropanoate

C13H20N2O5S — CID 59921324

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpropanoate
SMILESCC(C)NC(=O)CCSCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C13H20N2O5S/c1-9(2)14-10(16)5-7-21-8-6-13(19)20-15-11(17)3-4-12(15)18/h9H,3-8H2,1-2H3,(H,14,16)
InChIKeyVJNCVTOCNCUFHK-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.63
Rot. Bonds8

About (2,5-dioxopyrrolidin-1-yl) 3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpropanoate

(2,5-dioxopyrrolidin-1-yl) 3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpropanoate (PubChem CID 59921324) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpropanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpropanoate
PubChem CID59921324
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpropanoate
SMILESCC(C)NC(=O)CCSCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C13H20N2O5S/c1-9(2)14-10(16)5-7-21-8-6-13(19)20-15-11(17)3-4-12(15)18/h9H,3-8H2,1-2H3,(H,14,16)
InChIKeyVJNCVTOCNCUFHK-UHFFFAOYSA-N
XLogP0.63
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) 3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpropanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpropanoate (CID 59921324) is (2,5-dioxopyrrolidin-1-yl) 3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpropanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpropanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpropanoate is CC(C)NC(=O)CCSCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpropanoate?
The InChIKey is VJNCVTOCNCUFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-9(2)14-10(16)5-7-21-8-6-13(19)20-15-11(17)3-4-12(15)18/h9H,3-8H2,1-2H3,(H,14,16).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpropanoate?
(2,5-dioxopyrrolidin-1-yl) 3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpropanoate has a molecular weight of 316.38 g/mol, XLogP of 0.63, 8 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) 3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpropanoate is sourced from PubChem (CID 59921324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).