5-acetyloxy-4-oxo-3-[[2-(2-oxo-3-phenyl-4H-pyrimidin-1-yl)acetyl]amino]pentanoic acid

C19H21N3O7 — CID 70266523

IUPAC5-acetyloxy-4-oxo-3-[[2-(2-oxo-3-phenyl-4H-pyrimidin-1-yl)acetyl]amino]pentanoic acid
SMILESCC(=O)OCC(=O)C(CC(=O)O)NC(=O)CN1C=CCN(c2ccccc2)C1=O
InChIInChI=1S/C19H21N3O7/c1-13(23)29-12-16(24)15(10-18(26)27)20-17(25)11-21-8-5-9-22(19(21)28)14-6-3-2-4-7-14/h2-8,15H,9-12H2,1H3,(H,20,25)(H,26,27)
InChIKeyXGYLWSPWJFXENM-UHFFFAOYSA-N
MW403.39 g/mol
LogP0.53
Rot. Bonds9

About 5-acetyloxy-4-oxo-3-[[2-(2-oxo-3-phenyl-4H-pyrimidin-1-yl)acetyl]amino]pentanoic acid

5-acetyloxy-4-oxo-3-[[2-(2-oxo-3-phenyl-4H-pyrimidin-1-yl)acetyl]amino]pentanoic acid (PubChem CID 70266523) has the molecular formula C19H21N3O7 and a molecular weight of 403.39 g/mol. Its IUPAC name is 5-acetyloxy-4-oxo-3-[[2-(2-oxo-3-phenyl-4H-pyrimidin-1-yl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-acetyloxy-4-oxo-3-[[2-(2-oxo-3-phenyl-4H-pyrimidin-1-yl)acetyl]amino]pentanoic acid
PubChem CID70266523
Molecular FormulaC19H21N3O7
Molecular Weight403.39 g/mol
Exact Mass403.14
IUPAC Name5-acetyloxy-4-oxo-3-[[2-(2-oxo-3-phenyl-4H-pyrimidin-1-yl)acetyl]amino]pentanoic acid
SMILESCC(=O)OCC(=O)C(CC(=O)O)NC(=O)CN1C=CCN(c2ccccc2)C1=O
InChIInChI=1S/C19H21N3O7/c1-13(23)29-12-16(24)15(10-18(26)27)20-17(25)11-21-8-5-9-22(19(21)28)14-6-3-2-4-7-14/h2-8,15H,9-12H2,1H3,(H,20,25)(H,26,27)
InChIKeyXGYLWSPWJFXENM-UHFFFAOYSA-N
XLogP0.53
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-acetyloxy-4-oxo-3-[[2-(2-oxo-3-phenyl-4H-pyrimidin-1-yl)acetyl]amino]pentanoic acid?
The IUPAC name of 5-acetyloxy-4-oxo-3-[[2-(2-oxo-3-phenyl-4H-pyrimidin-1-yl)acetyl]amino]pentanoic acid (CID 70266523) is 5-acetyloxy-4-oxo-3-[[2-(2-oxo-3-phenyl-4H-pyrimidin-1-yl)acetyl]amino]pentanoic acid.
What is the SMILES notation for 5-acetyloxy-4-oxo-3-[[2-(2-oxo-3-phenyl-4H-pyrimidin-1-yl)acetyl]amino]pentanoic acid?
The canonical SMILES for 5-acetyloxy-4-oxo-3-[[2-(2-oxo-3-phenyl-4H-pyrimidin-1-yl)acetyl]amino]pentanoic acid is CC(=O)OCC(=O)C(CC(=O)O)NC(=O)CN1C=CCN(c2ccccc2)C1=O.
What is the InChIKey of 5-acetyloxy-4-oxo-3-[[2-(2-oxo-3-phenyl-4H-pyrimidin-1-yl)acetyl]amino]pentanoic acid?
The InChIKey is XGYLWSPWJFXENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O7/c1-13(23)29-12-16(24)15(10-18(26)27)20-17(25)11-21-8-5-9-22(19(21)28)14-6-3-2-4-7-14/h2-8,15H,9-12H2,1H3,(H,20,25)(H,26,27).
What are the key properties of 5-acetyloxy-4-oxo-3-[[2-(2-oxo-3-phenyl-4H-pyrimidin-1-yl)acetyl]amino]pentanoic acid?
5-acetyloxy-4-oxo-3-[[2-(2-oxo-3-phenyl-4H-pyrimidin-1-yl)acetyl]amino]pentanoic acid has a molecular weight of 403.39 g/mol, XLogP of 0.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyloxy-4-oxo-3-[[2-(2-oxo-3-phenyl-4H-pyrimidin-1-yl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 70266523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).