methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrimidin-1-yl)propanoate

C13H19N3O5 — CID 53468907

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrimidin-1-yl)propanoate
SMILESCOC(=O)C(Cn1cccnc1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H19N3O5/c1-13(2,3)21-12(19)15-9(10(17)20-4)8-16-7-5-6-14-11(16)18/h5-7,9H,8H2,1-4H3,(H,15,19)
InChIKeyZKHQSXMIDOYQHM-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.31
Rot. Bonds4

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrimidin-1-yl)propanoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrimidin-1-yl)propanoate (PubChem CID 53468907) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrimidin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrimidin-1-yl)propanoate
PubChem CID53468907
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrimidin-1-yl)propanoate
SMILESCOC(=O)C(Cn1cccnc1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H19N3O5/c1-13(2,3)21-12(19)15-9(10(17)20-4)8-16-7-5-6-14-11(16)18/h5-7,9H,8H2,1-4H3,(H,15,19)
InChIKeyZKHQSXMIDOYQHM-UHFFFAOYSA-N
XLogP0.31
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrimidin-1-yl)propanoate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrimidin-1-yl)propanoate (CID 53468907) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrimidin-1-yl)propanoate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrimidin-1-yl)propanoate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrimidin-1-yl)propanoate is COC(=O)C(Cn1cccnc1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrimidin-1-yl)propanoate?
The InChIKey is ZKHQSXMIDOYQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-13(2,3)21-12(19)15-9(10(17)20-4)8-16-7-5-6-14-11(16)18/h5-7,9H,8H2,1-4H3,(H,15,19).
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrimidin-1-yl)propanoate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrimidin-1-yl)propanoate has a molecular weight of 297.31 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrimidin-1-yl)propanoate is sourced from PubChem (CID 53468907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).