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

C13H20N4O5 — CID 170005670

IUPACethyl 3-[[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)CNc1cc(=O)n(C)c(=O)n1C
InChIInChI=1S/C13H20N4O5/c1-4-22-12(20)5-6-14-10(18)8-15-9-7-11(19)17(3)13(21)16(9)2/h7,15H,4-6,8H2,1-3H3,(H,14,18)
InChIKeyKYSOLOZFGOVONJ-UHFFFAOYSA-N
MW312.33 g/mol
LogP-1.43
Rot. Bonds7

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

ethyl 3-[[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]acetyl]amino]propanoate (PubChem CID 170005670) has the molecular formula C13H20N4O5 and a molecular weight of 312.33 g/mol. Its IUPAC name is ethyl 3-[[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]acetyl]amino]propanoate
PubChem CID170005670
Molecular FormulaC13H20N4O5
Molecular Weight312.33 g/mol
Exact Mass312.14
IUPAC Nameethyl 3-[[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)CNc1cc(=O)n(C)c(=O)n1C
InChIInChI=1S/C13H20N4O5/c1-4-22-12(20)5-6-14-10(18)8-15-9-7-11(19)17(3)13(21)16(9)2/h7,15H,4-6,8H2,1-3H3,(H,14,18)
InChIKeyKYSOLOZFGOVONJ-UHFFFAOYSA-N
XLogP-1.43
TPSA111.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 5-1.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]acetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]acetyl]amino]propanoate (CID 170005670) is ethyl 3-[[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]acetyl]amino]propanoate is CCOC(=O)CCNC(=O)CNc1cc(=O)n(C)c(=O)n1C.
What is the InChIKey of ethyl 3-[[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]acetyl]amino]propanoate?
The InChIKey is KYSOLOZFGOVONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O5/c1-4-22-12(20)5-6-14-10(18)8-15-9-7-11(19)17(3)13(21)16(9)2/h7,15H,4-6,8H2,1-3H3,(H,14,18).
What are the key properties of ethyl 3-[[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]acetyl]amino]propanoate?
ethyl 3-[[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]acetyl]amino]propanoate has a molecular weight of 312.33 g/mol, XLogP of -1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]acetyl]amino]propanoate is sourced from PubChem (CID 170005670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).