2-acetamido-3-(4-methyl-6-oxopyrimidin-1-yl)propanoic acid

C10H13N3O4 — CID 64581111

IUPAC2-acetamido-3-(4-methyl-6-oxopyrimidin-1-yl)propanoic acid
SMILESCC(=O)NC(Cn1cnc(C)cc1=O)C(=O)O
InChIInChI=1S/C10H13N3O4/c1-6-3-9(15)13(5-11-6)4-8(10(16)17)12-7(2)14/h3,5,8H,4H2,1-2H3,(H,12,14)(H,16,17)
InChIKeyVYKYFOUWHKVAID-UHFFFAOYSA-N
MW239.23 g/mol
LogP-0.86
Rot. Bonds4

About 2-acetamido-3-(4-methyl-6-oxopyrimidin-1-yl)propanoic acid

2-acetamido-3-(4-methyl-6-oxopyrimidin-1-yl)propanoic acid (PubChem CID 64581111) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is 2-acetamido-3-(4-methyl-6-oxopyrimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(4-methyl-6-oxopyrimidin-1-yl)propanoic acid
PubChem CID64581111
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Name2-acetamido-3-(4-methyl-6-oxopyrimidin-1-yl)propanoic acid
SMILESCC(=O)NC(Cn1cnc(C)cc1=O)C(=O)O
InChIInChI=1S/C10H13N3O4/c1-6-3-9(15)13(5-11-6)4-8(10(16)17)12-7(2)14/h3,5,8H,4H2,1-2H3,(H,12,14)(H,16,17)
InChIKeyVYKYFOUWHKVAID-UHFFFAOYSA-N
XLogP-0.86
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4-methyl-6-oxopyrimidin-1-yl)propanoic acid?
The IUPAC name of 2-acetamido-3-(4-methyl-6-oxopyrimidin-1-yl)propanoic acid (CID 64581111) is 2-acetamido-3-(4-methyl-6-oxopyrimidin-1-yl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(4-methyl-6-oxopyrimidin-1-yl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(4-methyl-6-oxopyrimidin-1-yl)propanoic acid is CC(=O)NC(Cn1cnc(C)cc1=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-(4-methyl-6-oxopyrimidin-1-yl)propanoic acid?
The InChIKey is VYKYFOUWHKVAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4/c1-6-3-9(15)13(5-11-6)4-8(10(16)17)12-7(2)14/h3,5,8H,4H2,1-2H3,(H,12,14)(H,16,17).
What are the key properties of 2-acetamido-3-(4-methyl-6-oxopyrimidin-1-yl)propanoic acid?
2-acetamido-3-(4-methyl-6-oxopyrimidin-1-yl)propanoic acid has a molecular weight of 239.23 g/mol, XLogP of -0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4-methyl-6-oxopyrimidin-1-yl)propanoic acid is sourced from PubChem (CID 64581111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).