tert-butyl (2R)-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoate

C13H19N3O4 — CID 81003836

IUPACtert-butyl (2R)-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoate
SMILESC[C@@H](NC(=O)Cn1cccnc1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H19N3O4/c1-9(11(18)20-13(2,3)4)15-10(17)8-16-7-5-6-14-12(16)19/h5-7,9H,8H2,1-4H3,(H,15,17)/t9-/m1/s1
InChIKeyFAWJCZRCDYRMOB-SECBINFHSA-N
MW281.31 g/mol
LogP0.09
Rot. Bonds4

About tert-butyl (2R)-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoate

tert-butyl (2R)-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoate (PubChem CID 81003836) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoate
PubChem CID81003836
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Nametert-butyl (2R)-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoate
SMILESC[C@@H](NC(=O)Cn1cccnc1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H19N3O4/c1-9(11(18)20-13(2,3)4)15-10(17)8-16-7-5-6-14-12(16)19/h5-7,9H,8H2,1-4H3,(H,15,17)/t9-/m1/s1
InChIKeyFAWJCZRCDYRMOB-SECBINFHSA-N
XLogP0.09
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoate?
The IUPAC name of tert-butyl (2R)-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoate (CID 81003836) is tert-butyl (2R)-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2R)-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoate?
The canonical SMILES for tert-butyl (2R)-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoate is C[C@@H](NC(=O)Cn1cccnc1=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoate?
The InChIKey is FAWJCZRCDYRMOB-SECBINFHSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-9(11(18)20-13(2,3)4)15-10(17)8-16-7-5-6-14-12(16)19/h5-7,9H,8H2,1-4H3,(H,15,17)/t9-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoate?
tert-butyl (2R)-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoate has a molecular weight of 281.31 g/mol, XLogP of 0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoate is sourced from PubChem (CID 81003836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).