3-[ethyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]-2-methylpropanoic acid

C12H17N3O4 — CID 62825950

IUPAC3-[ethyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)Cn1cccnc1=O
InChIInChI=1S/C12H17N3O4/c1-3-14(7-9(2)11(17)18)10(16)8-15-6-4-5-13-12(15)19/h4-6,9H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyGVJYZEIXALMGRS-UHFFFAOYSA-N
MW267.28 g/mol
LogP-0.19
Rot. Bonds6

About 3-[ethyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]-2-methylpropanoic acid

3-[ethyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]-2-methylpropanoic acid (PubChem CID 62825950) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-[ethyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]-2-methylpropanoic acid
PubChem CID62825950
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name3-[ethyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)Cn1cccnc1=O
InChIInChI=1S/C12H17N3O4/c1-3-14(7-9(2)11(17)18)10(16)8-15-6-4-5-13-12(15)19/h4-6,9H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyGVJYZEIXALMGRS-UHFFFAOYSA-N
XLogP-0.19
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]-2-methylpropanoic acid (CID 62825950) is 3-[ethyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)Cn1cccnc1=O.
What is the InChIKey of 3-[ethyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]-2-methylpropanoic acid?
The InChIKey is GVJYZEIXALMGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-3-14(7-9(2)11(17)18)10(16)8-15-6-4-5-13-12(15)19/h4-6,9H,3,7-8H2,1-2H3,(H,17,18).
What are the key properties of 3-[ethyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]-2-methylpropanoic acid?
3-[ethyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]-2-methylpropanoic acid has a molecular weight of 267.28 g/mol, XLogP of -0.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 62825950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).