3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-propan-2-ylamino]propanoic acid

C11H17N3O4 — CID 136958512

IUPAC3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-propan-2-ylamino]propanoic acid
SMILESCOc1c(N(CCC(=O)O)C(C)C)nc[nH]c1=O
InChIInChI=1S/C11H17N3O4/c1-7(2)14(5-4-8(15)16)10-9(18-3)11(17)13-6-12-10/h6-7H,4-5H2,1-3H3,(H,15,16)(H,12,13,17)
InChIKeyOYGBCHWPIYABMG-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.47
Rot. Bonds6

About 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-propan-2-ylamino]propanoic acid

3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-propan-2-ylamino]propanoic acid (PubChem CID 136958512) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-propan-2-ylamino]propanoic acid
PubChem CID136958512
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-propan-2-ylamino]propanoic acid
SMILESCOc1c(N(CCC(=O)O)C(C)C)nc[nH]c1=O
InChIInChI=1S/C11H17N3O4/c1-7(2)14(5-4-8(15)16)10-9(18-3)11(17)13-6-12-10/h6-7H,4-5H2,1-3H3,(H,15,16)(H,12,13,17)
InChIKeyOYGBCHWPIYABMG-UHFFFAOYSA-N
XLogP0.47
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-propan-2-ylamino]propanoic acid (CID 136958512) is 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-propan-2-ylamino]propanoic acid is COc1c(N(CCC(=O)O)C(C)C)nc[nH]c1=O.
What is the InChIKey of 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-propan-2-ylamino]propanoic acid?
The InChIKey is OYGBCHWPIYABMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-7(2)14(5-4-8(15)16)10-9(18-3)11(17)13-6-12-10/h6-7H,4-5H2,1-3H3,(H,15,16)(H,12,13,17).
What are the key properties of 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-propan-2-ylamino]propanoic acid?
3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-propan-2-ylamino]propanoic acid has a molecular weight of 255.27 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 136958512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).