2-[[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-cyclopropylamino]propanoic acid

C16H16BrN3O4 — CID 122067087

IUPAC2-[[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-cyclopropylamino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)Cn1cnc2ccc(Br)cc2c1=O)C1CC1
InChIInChI=1S/C16H16BrN3O4/c1-9(16(23)24)20(11-3-4-11)14(21)7-19-8-18-13-5-2-10(17)6-12(13)15(19)22/h2,5-6,8-9,11H,3-4,7H2,1H3,(H,23,24)
InChIKeyMKQXSUPDXYGOTB-UHFFFAOYSA-N
MW394.23 g/mol
LogP1.62
Rot. Bonds5

About 2-[[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-cyclopropylamino]propanoic acid

2-[[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-cyclopropylamino]propanoic acid (PubChem CID 122067087) has the molecular formula C16H16BrN3O4 and a molecular weight of 394.23 g/mol. Its IUPAC name is 2-[[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-cyclopropylamino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-cyclopropylamino]propanoic acid
PubChem CID122067087
Molecular FormulaC16H16BrN3O4
Molecular Weight394.23 g/mol
Exact Mass393.03
IUPAC Name2-[[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-cyclopropylamino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)Cn1cnc2ccc(Br)cc2c1=O)C1CC1
InChIInChI=1S/C16H16BrN3O4/c1-9(16(23)24)20(11-3-4-11)14(21)7-19-8-18-13-5-2-10(17)6-12(13)15(19)22/h2,5-6,8-9,11H,3-4,7H2,1H3,(H,23,24)
InChIKeyMKQXSUPDXYGOTB-UHFFFAOYSA-N
XLogP1.62
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.23
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-cyclopropylamino]propanoic acid?
The IUPAC name of 2-[[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-cyclopropylamino]propanoic acid (CID 122067087) is 2-[[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-cyclopropylamino]propanoic acid.
What is the SMILES notation for 2-[[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-cyclopropylamino]propanoic acid?
The canonical SMILES for 2-[[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-cyclopropylamino]propanoic acid is CC(C(=O)O)N(C(=O)Cn1cnc2ccc(Br)cc2c1=O)C1CC1.
What is the InChIKey of 2-[[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-cyclopropylamino]propanoic acid?
The InChIKey is MKQXSUPDXYGOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O4/c1-9(16(23)24)20(11-3-4-11)14(21)7-19-8-18-13-5-2-10(17)6-12(13)15(19)22/h2,5-6,8-9,11H,3-4,7H2,1H3,(H,23,24).
What are the key properties of 2-[[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-cyclopropylamino]propanoic acid?
2-[[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-cyclopropylamino]propanoic acid has a molecular weight of 394.23 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-cyclopropylamino]propanoic acid is sourced from PubChem (CID 122067087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).