ethyl 3-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanoylamino]propanoate

C14H22N4O5 — CID 170005285

IUPACethyl 3-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)CCNc1cc(=O)n(C)c(=O)n1C
InChIInChI=1S/C14H22N4O5/c1-4-23-13(21)6-8-16-11(19)5-7-15-10-9-12(20)18(3)14(22)17(10)2/h9,15H,4-8H2,1-3H3,(H,16,19)
InChIKeyHTLWEFDUVZVTCY-UHFFFAOYSA-N
MW326.35 g/mol
LogP-1.04
Rot. Bonds8

About ethyl 3-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanoylamino]propanoate

ethyl 3-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanoylamino]propanoate (PubChem CID 170005285) has the molecular formula C14H22N4O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is ethyl 3-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanoylamino]propanoate
PubChem CID170005285
Molecular FormulaC14H22N4O5
Molecular Weight326.35 g/mol
Exact Mass326.16
IUPAC Nameethyl 3-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)CCNc1cc(=O)n(C)c(=O)n1C
InChIInChI=1S/C14H22N4O5/c1-4-23-13(21)6-8-16-11(19)5-7-15-10-9-12(20)18(3)14(22)17(10)2/h9,15H,4-8H2,1-3H3,(H,16,19)
InChIKeyHTLWEFDUVZVTCY-UHFFFAOYSA-N
XLogP-1.04
TPSA111.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanoylamino]propanoate?
The IUPAC name of ethyl 3-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanoylamino]propanoate (CID 170005285) is ethyl 3-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanoylamino]propanoate.
What is the SMILES notation for ethyl 3-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanoylamino]propanoate?
The canonical SMILES for ethyl 3-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanoylamino]propanoate is CCOC(=O)CCNC(=O)CCNc1cc(=O)n(C)c(=O)n1C.
What is the InChIKey of ethyl 3-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanoylamino]propanoate?
The InChIKey is HTLWEFDUVZVTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O5/c1-4-23-13(21)6-8-16-11(19)5-7-15-10-9-12(20)18(3)14(22)17(10)2/h9,15H,4-8H2,1-3H3,(H,16,19).
What are the key properties of ethyl 3-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanoylamino]propanoate?
ethyl 3-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanoylamino]propanoate has a molecular weight of 326.35 g/mol, XLogP of -1.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanoylamino]propanoate is sourced from PubChem (CID 170005285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).