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

C10H15N3O3 — CID 136958508

IUPAC3-[(6-oxo-1H-pyrimidin-4-yl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)c1cc(=O)[nH]cn1
InChIInChI=1S/C10H15N3O3/c1-7(2)13(4-3-10(15)16)8-5-9(14)12-6-11-8/h5-7H,3-4H2,1-2H3,(H,15,16)(H,11,12,14)
InChIKeyYOWFYAAGLFTYEN-UHFFFAOYSA-N
MW225.25 g/mol
LogP0.46
Rot. Bonds5

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

3-[(6-oxo-1H-pyrimidin-4-yl)-propan-2-ylamino]propanoic acid (PubChem CID 136958508) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is 3-[(6-oxo-1H-pyrimidin-4-yl)-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(6-oxo-1H-pyrimidin-4-yl)-propan-2-ylamino]propanoic acid
PubChem CID136958508
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Name3-[(6-oxo-1H-pyrimidin-4-yl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)c1cc(=O)[nH]cn1
InChIInChI=1S/C10H15N3O3/c1-7(2)13(4-3-10(15)16)8-5-9(14)12-6-11-8/h5-7H,3-4H2,1-2H3,(H,15,16)(H,11,12,14)
InChIKeyYOWFYAAGLFTYEN-UHFFFAOYSA-N
XLogP0.46
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-oxo-1H-pyrimidin-4-yl)-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(6-oxo-1H-pyrimidin-4-yl)-propan-2-ylamino]propanoic acid (CID 136958508) is 3-[(6-oxo-1H-pyrimidin-4-yl)-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(6-oxo-1H-pyrimidin-4-yl)-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(6-oxo-1H-pyrimidin-4-yl)-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)c1cc(=O)[nH]cn1.
What is the InChIKey of 3-[(6-oxo-1H-pyrimidin-4-yl)-propan-2-ylamino]propanoic acid?
The InChIKey is YOWFYAAGLFTYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-7(2)13(4-3-10(15)16)8-5-9(14)12-6-11-8/h5-7H,3-4H2,1-2H3,(H,15,16)(H,11,12,14).
What are the key properties of 3-[(6-oxo-1H-pyrimidin-4-yl)-propan-2-ylamino]propanoic acid?
3-[(6-oxo-1H-pyrimidin-4-yl)-propan-2-ylamino]propanoic acid has a molecular weight of 225.25 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-oxo-1H-pyrimidin-4-yl)-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 136958508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).