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

C12H17N3O4 — CID 55123386

IUPAC2-[ethyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]-2-methylpropanoic acid
SMILESCCN(C(=O)Cn1cccnc1=O)C(C)(C)C(=O)O
InChIInChI=1S/C12H17N3O4/c1-4-15(12(2,3)10(17)18)9(16)8-14-7-5-6-13-11(14)19/h5-7H,4,8H2,1-3H3,(H,17,18)
InChIKeyPKLSIAWITGYREF-UHFFFAOYSA-N
MW267.28 g/mol
LogP-0.05
Rot. Bonds5

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

2-[ethyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]-2-methylpropanoic acid (PubChem CID 55123386) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[ethyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[ethyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]-2-methylpropanoic acid
PubChem CID55123386
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name2-[ethyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]-2-methylpropanoic acid
SMILESCCN(C(=O)Cn1cccnc1=O)C(C)(C)C(=O)O
InChIInChI=1S/C12H17N3O4/c1-4-15(12(2,3)10(17)18)9(16)8-14-7-5-6-13-11(14)19/h5-7H,4,8H2,1-3H3,(H,17,18)
InChIKeyPKLSIAWITGYREF-UHFFFAOYSA-N
XLogP-0.05
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[ethyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]-2-methylpropanoic acid (CID 55123386) is 2-[ethyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[ethyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[ethyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]-2-methylpropanoic acid is CCN(C(=O)Cn1cccnc1=O)C(C)(C)C(=O)O.
What is the InChIKey of 2-[ethyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]-2-methylpropanoic acid?
The InChIKey is PKLSIAWITGYREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-4-15(12(2,3)10(17)18)9(16)8-14-7-5-6-13-11(14)19/h5-7H,4,8H2,1-3H3,(H,17,18).
What are the key properties of 2-[ethyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]-2-methylpropanoic acid?
2-[ethyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]-2-methylpropanoic acid has a molecular weight of 267.28 g/mol, XLogP of -0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 55123386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).