methyl 3-hydroxy-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoate

C12H17N3O6 — CID 43409715

IUPACmethyl 3-hydroxy-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoate
SMILESCOC(=O)C(CO)NC(=O)CCc1c(C)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H17N3O6/c1-6-7(10(18)15-12(20)13-6)3-4-9(17)14-8(5-16)11(19)21-2/h8,16H,3-5H2,1-2H3,(H,14,17)(H2,13,15,18,20)
InChIKeyWFXKRJLLZNKWBO-UHFFFAOYSA-N
MW299.28 g/mol
LogP-2.05
Rot. Bonds6

About methyl 3-hydroxy-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoate

methyl 3-hydroxy-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoate (PubChem CID 43409715) has the molecular formula C12H17N3O6 and a molecular weight of 299.28 g/mol. Its IUPAC name is methyl 3-hydroxy-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoate
PubChem CID43409715
Molecular FormulaC12H17N3O6
Molecular Weight299.28 g/mol
Exact Mass299.11
IUPAC Namemethyl 3-hydroxy-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoate
SMILESCOC(=O)C(CO)NC(=O)CCc1c(C)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H17N3O6/c1-6-7(10(18)15-12(20)13-6)3-4-9(17)14-8(5-16)11(19)21-2/h8,16H,3-5H2,1-2H3,(H,14,17)(H2,13,15,18,20)
InChIKeyWFXKRJLLZNKWBO-UHFFFAOYSA-N
XLogP-2.05
TPSA141.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 5-2.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoate?
The IUPAC name of methyl 3-hydroxy-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoate (CID 43409715) is methyl 3-hydroxy-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoate.
What is the SMILES notation for methyl 3-hydroxy-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoate?
The canonical SMILES for methyl 3-hydroxy-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoate is COC(=O)C(CO)NC(=O)CCc1c(C)[nH]c(=O)[nH]c1=O.
What is the InChIKey of methyl 3-hydroxy-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoate?
The InChIKey is WFXKRJLLZNKWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O6/c1-6-7(10(18)15-12(20)13-6)3-4-9(17)14-8(5-16)11(19)21-2/h8,16H,3-5H2,1-2H3,(H,14,17)(H2,13,15,18,20).
What are the key properties of methyl 3-hydroxy-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoate?
methyl 3-hydroxy-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoate has a molecular weight of 299.28 g/mol, XLogP of -2.05, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoate is sourced from PubChem (CID 43409715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).