2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-methylamino]propanoic acid

C14H21N3O4 — CID 137010242

IUPAC2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-methylamino]propanoic acid
SMILESCc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)N(C)C(C)C(=O)O
InChIInChI=1S/C14H21N3O4/c1-7-9(11(19)17(6)8(2)12(20)21)10(18)16-13(15-7)14(3,4)5/h8H,1-6H3,(H,20,21)(H,15,16,18)
InChIKeyZLYCSNYBQBAJRX-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.92
Rot. Bonds3

About 2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-methylamino]propanoic acid

2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-methylamino]propanoic acid (PubChem CID 137010242) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-methylamino]propanoic acid
PubChem CID137010242
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-methylamino]propanoic acid
SMILESCc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)N(C)C(C)C(=O)O
InChIInChI=1S/C14H21N3O4/c1-7-9(11(19)17(6)8(2)12(20)21)10(18)16-13(15-7)14(3,4)5/h8H,1-6H3,(H,20,21)(H,15,16,18)
InChIKeyZLYCSNYBQBAJRX-UHFFFAOYSA-N
XLogP0.92
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-methylamino]propanoic acid?
The IUPAC name of 2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-methylamino]propanoic acid (CID 137010242) is 2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-methylamino]propanoic acid.
What is the SMILES notation for 2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-methylamino]propanoic acid?
The canonical SMILES for 2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-methylamino]propanoic acid is Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)N(C)C(C)C(=O)O.
What is the InChIKey of 2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-methylamino]propanoic acid?
The InChIKey is ZLYCSNYBQBAJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-7-9(11(19)17(6)8(2)12(20)21)10(18)16-13(15-7)14(3,4)5/h8H,1-6H3,(H,20,21)(H,15,16,18).
What are the key properties of 2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-methylamino]propanoic acid?
2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-methylamino]propanoic acid has a molecular weight of 295.34 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-methylamino]propanoic acid is sourced from PubChem (CID 137010242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).