3-methoxy-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid

C11H17N3O4 — CID 136959361

IUPAC3-methoxy-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid
SMILESCOCC(Nc1cc(=O)[nH]c(C(C)C)n1)C(=O)O
InChIInChI=1S/C11H17N3O4/c1-6(2)10-13-8(4-9(15)14-10)12-7(5-18-3)11(16)17/h4,6-7H,5H2,1-3H3,(H,16,17)(H2,12,13,14,15)
InChIKeyXFTIGOKOGGVPSX-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.40
Rot. Bonds6

About 3-methoxy-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid

3-methoxy-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid (PubChem CID 136959361) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 3-methoxy-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid
PubChem CID136959361
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name3-methoxy-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid
SMILESCOCC(Nc1cc(=O)[nH]c(C(C)C)n1)C(=O)O
InChIInChI=1S/C11H17N3O4/c1-6(2)10-13-8(4-9(15)14-10)12-7(5-18-3)11(16)17/h4,6-7H,5H2,1-3H3,(H,16,17)(H2,12,13,14,15)
InChIKeyXFTIGOKOGGVPSX-UHFFFAOYSA-N
XLogP0.40
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid?
The IUPAC name of 3-methoxy-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid (CID 136959361) is 3-methoxy-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-methoxy-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid?
The canonical SMILES for 3-methoxy-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid is COCC(Nc1cc(=O)[nH]c(C(C)C)n1)C(=O)O.
What is the InChIKey of 3-methoxy-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid?
The InChIKey is XFTIGOKOGGVPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-6(2)10-13-8(4-9(15)14-10)12-7(5-18-3)11(16)17/h4,6-7H,5H2,1-3H3,(H,16,17)(H2,12,13,14,15).
What are the key properties of 3-methoxy-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid?
3-methoxy-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid has a molecular weight of 255.27 g/mol, XLogP of 0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 136959361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).