3-[3-(2-methylbutan-2-yl)-4-oxoquinazolin-2-yl]propanoic acid

C16H20N2O3 — CID 61394660

IUPAC3-[3-(2-methylbutan-2-yl)-4-oxoquinazolin-2-yl]propanoic acid
SMILESCCC(C)(C)n1c(CCC(=O)O)nc2ccccc2c1=O
InChIInChI=1S/C16H20N2O3/c1-4-16(2,3)18-13(9-10-14(19)20)17-12-8-6-5-7-11(12)15(18)21/h5-8H,4,9-10H2,1-3H3,(H,19,20)
InChIKeyDQYNENMDFNRWCI-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.56
Rot. Bonds5

About 3-[3-(2-methylbutan-2-yl)-4-oxoquinazolin-2-yl]propanoic acid

3-[3-(2-methylbutan-2-yl)-4-oxoquinazolin-2-yl]propanoic acid (PubChem CID 61394660) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-[3-(2-methylbutan-2-yl)-4-oxoquinazolin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-methylbutan-2-yl)-4-oxoquinazolin-2-yl]propanoic acid
PubChem CID61394660
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-[3-(2-methylbutan-2-yl)-4-oxoquinazolin-2-yl]propanoic acid
SMILESCCC(C)(C)n1c(CCC(=O)O)nc2ccccc2c1=O
InChIInChI=1S/C16H20N2O3/c1-4-16(2,3)18-13(9-10-14(19)20)17-12-8-6-5-7-11(12)15(18)21/h5-8H,4,9-10H2,1-3H3,(H,19,20)
InChIKeyDQYNENMDFNRWCI-UHFFFAOYSA-N
XLogP2.56
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methylbutan-2-yl)-4-oxoquinazolin-2-yl]propanoic acid?
The IUPAC name of 3-[3-(2-methylbutan-2-yl)-4-oxoquinazolin-2-yl]propanoic acid (CID 61394660) is 3-[3-(2-methylbutan-2-yl)-4-oxoquinazolin-2-yl]propanoic acid.
What is the SMILES notation for 3-[3-(2-methylbutan-2-yl)-4-oxoquinazolin-2-yl]propanoic acid?
The canonical SMILES for 3-[3-(2-methylbutan-2-yl)-4-oxoquinazolin-2-yl]propanoic acid is CCC(C)(C)n1c(CCC(=O)O)nc2ccccc2c1=O.
What is the InChIKey of 3-[3-(2-methylbutan-2-yl)-4-oxoquinazolin-2-yl]propanoic acid?
The InChIKey is DQYNENMDFNRWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-4-16(2,3)18-13(9-10-14(19)20)17-12-8-6-5-7-11(12)15(18)21/h5-8H,4,9-10H2,1-3H3,(H,19,20).
What are the key properties of 3-[3-(2-methylbutan-2-yl)-4-oxoquinazolin-2-yl]propanoic acid?
3-[3-(2-methylbutan-2-yl)-4-oxoquinazolin-2-yl]propanoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methylbutan-2-yl)-4-oxoquinazolin-2-yl]propanoic acid is sourced from PubChem (CID 61394660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).