ethyl 3-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate

C14H20N4O6 — CID 22737569

IUPACethyl 3-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate
SMILESCCOC(=O)CCN(CC(N)=O)C(=O)Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C14H20N4O6/c1-3-24-12(21)4-5-17(7-10(15)19)11(20)8-18-6-9(2)13(22)16-14(18)23/h6H,3-5,7-8H2,1-2H3,(H2,15,19)(H,16,22,23)
InChIKeyPBFCCBFXTJQFDV-UHFFFAOYSA-N
MW340.34 g/mol
LogP-1.89
Rot. Bonds8

About ethyl 3-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate

ethyl 3-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate (PubChem CID 22737569) has the molecular formula C14H20N4O6 and a molecular weight of 340.34 g/mol. Its IUPAC name is ethyl 3-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate
PubChem CID22737569
Molecular FormulaC14H20N4O6
Molecular Weight340.34 g/mol
Exact Mass340.14
IUPAC Nameethyl 3-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate
SMILESCCOC(=O)CCN(CC(N)=O)C(=O)Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C14H20N4O6/c1-3-24-12(21)4-5-17(7-10(15)19)11(20)8-18-6-9(2)13(22)16-14(18)23/h6H,3-5,7-8H2,1-2H3,(H2,15,19)(H,16,22,23)
InChIKeyPBFCCBFXTJQFDV-UHFFFAOYSA-N
XLogP-1.89
TPSA144.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 5-1.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate?
The IUPAC name of ethyl 3-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate (CID 22737569) is ethyl 3-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate is CCOC(=O)CCN(CC(N)=O)C(=O)Cn1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of ethyl 3-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate?
The InChIKey is PBFCCBFXTJQFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O6/c1-3-24-12(21)4-5-17(7-10(15)19)11(20)8-18-6-9(2)13(22)16-14(18)23/h6H,3-5,7-8H2,1-2H3,(H2,15,19)(H,16,22,23).
What are the key properties of ethyl 3-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate?
ethyl 3-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate has a molecular weight of 340.34 g/mol, XLogP of -1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate is sourced from PubChem (CID 22737569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).