2-amino-4-(5-bromo-2-methoxyanilino)-4-oxobutanoic acid

C11H13BrN2O4 — CID 115180932

IUPAC2-amino-4-(5-bromo-2-methoxyanilino)-4-oxobutanoic acid
SMILESCOc1ccc(Br)cc1NC(=O)CC(N)C(=O)O
InChIInChI=1S/C11H13BrN2O4/c1-18-9-3-2-6(12)4-8(9)14-10(15)5-7(13)11(16)17/h2-4,7H,5,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyXDINIYFUSKYEDD-UHFFFAOYSA-N
MW317.14 g/mol
LogP1.20
Rot. Bonds5

About 2-amino-4-(5-bromo-2-methoxyanilino)-4-oxobutanoic acid

2-amino-4-(5-bromo-2-methoxyanilino)-4-oxobutanoic acid (PubChem CID 115180932) has the molecular formula C11H13BrN2O4 and a molecular weight of 317.14 g/mol. Its IUPAC name is 2-amino-4-(5-bromo-2-methoxyanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-4-(5-bromo-2-methoxyanilino)-4-oxobutanoic acid
PubChem CID115180932
Molecular FormulaC11H13BrN2O4
Molecular Weight317.14 g/mol
Exact Mass316.01
IUPAC Name2-amino-4-(5-bromo-2-methoxyanilino)-4-oxobutanoic acid
SMILESCOc1ccc(Br)cc1NC(=O)CC(N)C(=O)O
InChIInChI=1S/C11H13BrN2O4/c1-18-9-3-2-6(12)4-8(9)14-10(15)5-7(13)11(16)17/h2-4,7H,5,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyXDINIYFUSKYEDD-UHFFFAOYSA-N
XLogP1.20
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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N-(5-bromo-2-methoxyphenyl)pent-4-ynamide
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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(5-bromo-2-methoxyanilino)-4-oxobutanoic acid?
The IUPAC name of 2-amino-4-(5-bromo-2-methoxyanilino)-4-oxobutanoic acid (CID 115180932) is 2-amino-4-(5-bromo-2-methoxyanilino)-4-oxobutanoic acid.
What is the SMILES notation for 2-amino-4-(5-bromo-2-methoxyanilino)-4-oxobutanoic acid?
The canonical SMILES for 2-amino-4-(5-bromo-2-methoxyanilino)-4-oxobutanoic acid is COc1ccc(Br)cc1NC(=O)CC(N)C(=O)O.
What is the InChIKey of 2-amino-4-(5-bromo-2-methoxyanilino)-4-oxobutanoic acid?
The InChIKey is XDINIYFUSKYEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O4/c1-18-9-3-2-6(12)4-8(9)14-10(15)5-7(13)11(16)17/h2-4,7H,5,13H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-amino-4-(5-bromo-2-methoxyanilino)-4-oxobutanoic acid?
2-amino-4-(5-bromo-2-methoxyanilino)-4-oxobutanoic acid has a molecular weight of 317.14 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(5-bromo-2-methoxyanilino)-4-oxobutanoic acid is sourced from PubChem (CID 115180932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).