tert-butyl 3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propylamino]-3-oxopropanoate

C13H20N2O5S — CID 166506332

IUPACtert-butyl 3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propylamino]-3-oxopropanoate
SMILESCC(C)(C)OC(=O)CC(=O)NCCCN1C(=O)CSC1=O
InChIInChI=1S/C13H20N2O5S/c1-13(2,3)20-11(18)7-9(16)14-5-4-6-15-10(17)8-21-12(15)19/h4-8H2,1-3H3,(H,14,16)
InChIKeyMXFYUHBZIBMOEA-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.92
Rot. Bonds6

About tert-butyl 3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propylamino]-3-oxopropanoate

tert-butyl 3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propylamino]-3-oxopropanoate (PubChem CID 166506332) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is tert-butyl 3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propylamino]-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propylamino]-3-oxopropanoate
PubChem CID166506332
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Nametert-butyl 3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propylamino]-3-oxopropanoate
SMILESCC(C)(C)OC(=O)CC(=O)NCCCN1C(=O)CSC1=O
InChIInChI=1S/C13H20N2O5S/c1-13(2,3)20-11(18)7-9(16)14-5-4-6-15-10(17)8-21-12(15)19/h4-8H2,1-3H3,(H,14,16)
InChIKeyMXFYUHBZIBMOEA-UHFFFAOYSA-N
XLogP0.92
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propylamino]-3-oxopropanoate?
The IUPAC name of tert-butyl 3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propylamino]-3-oxopropanoate (CID 166506332) is tert-butyl 3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propylamino]-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propylamino]-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propylamino]-3-oxopropanoate is CC(C)(C)OC(=O)CC(=O)NCCCN1C(=O)CSC1=O.
What is the InChIKey of tert-butyl 3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propylamino]-3-oxopropanoate?
The InChIKey is MXFYUHBZIBMOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-13(2,3)20-11(18)7-9(16)14-5-4-6-15-10(17)8-21-12(15)19/h4-8H2,1-3H3,(H,14,16).
What are the key properties of tert-butyl 3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propylamino]-3-oxopropanoate?
tert-butyl 3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propylamino]-3-oxopropanoate has a molecular weight of 316.38 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propylamino]-3-oxopropanoate is sourced from PubChem (CID 166506332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).