methyl 3-(2,4-dioxopyrimidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C13H19N3O6 — CID 546369

IUPACmethyl 3-(2,4-dioxopyrimidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(Cn1ccc(=O)[nH]c1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H19N3O6/c1-13(2,3)22-12(20)14-8(10(18)21-4)7-16-6-5-9(17)15-11(16)19/h5-6,8H,7H2,1-4H3,(H,14,20)(H,15,17,19)
InChIKeyQFTYQGUKWKTDAZ-UHFFFAOYSA-N
MW313.31 g/mol
LogP-0.40
Rot. Bonds4

About methyl 3-(2,4-dioxopyrimidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-(2,4-dioxopyrimidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 546369) has the molecular formula C13H19N3O6 and a molecular weight of 313.31 g/mol. Its IUPAC name is methyl 3-(2,4-dioxopyrimidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(2,4-dioxopyrimidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID546369
Molecular FormulaC13H19N3O6
Molecular Weight313.31 g/mol
Exact Mass313.13
IUPAC Namemethyl 3-(2,4-dioxopyrimidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(Cn1ccc(=O)[nH]c1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H19N3O6/c1-13(2,3)22-12(20)14-8(10(18)21-4)7-16-6-5-9(17)15-11(16)19/h5-6,8H,7H2,1-4H3,(H,14,20)(H,15,17,19)
InChIKeyQFTYQGUKWKTDAZ-UHFFFAOYSA-N
XLogP-0.40
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,4-dioxopyrimidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3-(2,4-dioxopyrimidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 546369) is methyl 3-(2,4-dioxopyrimidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3-(2,4-dioxopyrimidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3-(2,4-dioxopyrimidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(Cn1ccc(=O)[nH]c1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-(2,4-dioxopyrimidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is QFTYQGUKWKTDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O6/c1-13(2,3)22-12(20)14-8(10(18)21-4)7-16-6-5-9(17)15-11(16)19/h5-6,8H,7H2,1-4H3,(H,14,20)(H,15,17,19).
What are the key properties of methyl 3-(2,4-dioxopyrimidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3-(2,4-dioxopyrimidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 313.31 g/mol, XLogP of -0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,4-dioxopyrimidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 546369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).