(3-deuterio-2,5-dioxopyrrolidin-1-yl) 2-[(2-propan-2-ylsulfanylacetyl)amino]acetate

C11H16N2O5S — CID 122413132

IUPAC(3-deuterio-2,5-dioxopyrrolidin-1-yl) 2-[(2-propan-2-ylsulfanylacetyl)amino]acetate
SMILES[2H]C1CC(=O)N(OC(=O)CNC(=O)CSC(C)C)C1=O
InChIInChI=1S/C11H16N2O5S/c1-7(2)19-6-8(14)12-5-11(17)18-13-9(15)3-4-10(13)16/h7H,3-6H2,1-2H3,(H,12,14)/i3D
InChIKeyIVKWHDOTQAIWDN-WFVSFCRTSA-N
MW289.33 g/mol
LogP-0.15
Rot. Bonds6

About (3-deuterio-2,5-dioxopyrrolidin-1-yl) 2-[(2-propan-2-ylsulfanylacetyl)amino]acetate

(3-deuterio-2,5-dioxopyrrolidin-1-yl) 2-[(2-propan-2-ylsulfanylacetyl)amino]acetate (PubChem CID 122413132) has the molecular formula C11H16N2O5S and a molecular weight of 289.33 g/mol. Its IUPAC name is (3-deuterio-2,5-dioxopyrrolidin-1-yl) 2-[(2-propan-2-ylsulfanylacetyl)amino]acetate.

Molecular Properties

Compound Name(3-deuterio-2,5-dioxopyrrolidin-1-yl) 2-[(2-propan-2-ylsulfanylacetyl)amino]acetate
PubChem CID122413132
Molecular FormulaC11H16N2O5S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Name(3-deuterio-2,5-dioxopyrrolidin-1-yl) 2-[(2-propan-2-ylsulfanylacetyl)amino]acetate
SMILES[2H]C1CC(=O)N(OC(=O)CNC(=O)CSC(C)C)C1=O
InChIInChI=1S/C11H16N2O5S/c1-7(2)19-6-8(14)12-5-11(17)18-13-9(15)3-4-10(13)16/h7H,3-6H2,1-2H3,(H,12,14)/i3D
InChIKeyIVKWHDOTQAIWDN-WFVSFCRTSA-N
XLogP-0.15
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 5-0.15
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 (3-deuterio-2,5-dioxopyrrolidin-1-yl) 2-[(2-propan-2-ylsulfanylacetyl)amino]acetate?
The IUPAC name of (3-deuterio-2,5-dioxopyrrolidin-1-yl) 2-[(2-propan-2-ylsulfanylacetyl)amino]acetate (CID 122413132) is (3-deuterio-2,5-dioxopyrrolidin-1-yl) 2-[(2-propan-2-ylsulfanylacetyl)amino]acetate.
What is the SMILES notation for (3-deuterio-2,5-dioxopyrrolidin-1-yl) 2-[(2-propan-2-ylsulfanylacetyl)amino]acetate?
The canonical SMILES for (3-deuterio-2,5-dioxopyrrolidin-1-yl) 2-[(2-propan-2-ylsulfanylacetyl)amino]acetate is [2H]C1CC(=O)N(OC(=O)CNC(=O)CSC(C)C)C1=O.
What is the InChIKey of (3-deuterio-2,5-dioxopyrrolidin-1-yl) 2-[(2-propan-2-ylsulfanylacetyl)amino]acetate?
The InChIKey is IVKWHDOTQAIWDN-WFVSFCRTSA-N. The full InChI is InChI=1S/C11H16N2O5S/c1-7(2)19-6-8(14)12-5-11(17)18-13-9(15)3-4-10(13)16/h7H,3-6H2,1-2H3,(H,12,14)/i3D.
What are the key properties of (3-deuterio-2,5-dioxopyrrolidin-1-yl) 2-[(2-propan-2-ylsulfanylacetyl)amino]acetate?
(3-deuterio-2,5-dioxopyrrolidin-1-yl) 2-[(2-propan-2-ylsulfanylacetyl)amino]acetate has a molecular weight of 289.33 g/mol, XLogP of -0.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-deuterio-2,5-dioxopyrrolidin-1-yl) 2-[(2-propan-2-ylsulfanylacetyl)amino]acetate is sourced from PubChem (CID 122413132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).