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

C14H22N2O5S — CID 126683299

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[1-oxo-1-(propan-2-ylamino)butan-2-yl]sulfanylpropanoate
SMILESCCC(SCCC(=O)ON1C(=O)CCC1=O)C(=O)NC(C)C
InChIInChI=1S/C14H22N2O5S/c1-4-10(14(20)15-9(2)3)22-8-7-13(19)21-16-11(17)5-6-12(16)18/h9-10H,4-8H2,1-3H3,(H,15,20)
InChIKeyMIYGRAYCDXHLRE-UHFFFAOYSA-N
MW330.41 g/mol
LogP1.02
Rot. Bonds8

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

(2,5-dioxopyrrolidin-1-yl) 3-[1-oxo-1-(propan-2-ylamino)butan-2-yl]sulfanylpropanoate (PubChem CID 126683299) has the molecular formula C14H22N2O5S and a molecular weight of 330.41 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[1-oxo-1-(propan-2-ylamino)butan-2-yl]sulfanylpropanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[1-oxo-1-(propan-2-ylamino)butan-2-yl]sulfanylpropanoate
PubChem CID126683299
Molecular FormulaC14H22N2O5S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[1-oxo-1-(propan-2-ylamino)butan-2-yl]sulfanylpropanoate
SMILESCCC(SCCC(=O)ON1C(=O)CCC1=O)C(=O)NC(C)C
InChIInChI=1S/C14H22N2O5S/c1-4-10(14(20)15-9(2)3)22-8-7-13(19)21-16-11(17)5-6-12(16)18/h9-10H,4-8H2,1-3H3,(H,15,20)
InChIKeyMIYGRAYCDXHLRE-UHFFFAOYSA-N
XLogP1.02
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.02
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) 3-[1-oxo-1-(propan-2-ylamino)butan-2-yl]sulfanylpropanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[1-oxo-1-(propan-2-ylamino)butan-2-yl]sulfanylpropanoate (CID 126683299) is (2,5-dioxopyrrolidin-1-yl) 3-[1-oxo-1-(propan-2-ylamino)butan-2-yl]sulfanylpropanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[1-oxo-1-(propan-2-ylamino)butan-2-yl]sulfanylpropanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[1-oxo-1-(propan-2-ylamino)butan-2-yl]sulfanylpropanoate is CCC(SCCC(=O)ON1C(=O)CCC1=O)C(=O)NC(C)C.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[1-oxo-1-(propan-2-ylamino)butan-2-yl]sulfanylpropanoate?
The InChIKey is MIYGRAYCDXHLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5S/c1-4-10(14(20)15-9(2)3)22-8-7-13(19)21-16-11(17)5-6-12(16)18/h9-10H,4-8H2,1-3H3,(H,15,20).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[1-oxo-1-(propan-2-ylamino)butan-2-yl]sulfanylpropanoate?
(2,5-dioxopyrrolidin-1-yl) 3-[1-oxo-1-(propan-2-ylamino)butan-2-yl]sulfanylpropanoate has a molecular weight of 330.41 g/mol, XLogP of 1.02, 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-[1-oxo-1-(propan-2-ylamino)butan-2-yl]sulfanylpropanoate is sourced from PubChem (CID 126683299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).