4-[(5-bromo-2-methylphenyl)methylamino]-3-methyl-4-oxobutanoic acid

C13H16BrNO3 — CID 115164597

IUPAC4-[(5-bromo-2-methylphenyl)methylamino]-3-methyl-4-oxobutanoic acid
SMILESCc1ccc(Br)cc1CNC(=O)C(C)CC(=O)O
InChIInChI=1S/C13H16BrNO3/c1-8-3-4-11(14)6-10(8)7-15-13(18)9(2)5-12(16)17/h3-4,6,9H,5,7H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyCXJUOYUQVFLRLZ-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.48
Rot. Bonds5

About 4-[(5-bromo-2-methylphenyl)methylamino]-3-methyl-4-oxobutanoic acid

4-[(5-bromo-2-methylphenyl)methylamino]-3-methyl-4-oxobutanoic acid (PubChem CID 115164597) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 4-[(5-bromo-2-methylphenyl)methylamino]-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(5-bromo-2-methylphenyl)methylamino]-3-methyl-4-oxobutanoic acid
PubChem CID115164597
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name4-[(5-bromo-2-methylphenyl)methylamino]-3-methyl-4-oxobutanoic acid
SMILESCc1ccc(Br)cc1CNC(=O)C(C)CC(=O)O
InChIInChI=1S/C13H16BrNO3/c1-8-3-4-11(14)6-10(8)7-15-13(18)9(2)5-12(16)17/h3-4,6,9H,5,7H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyCXJUOYUQVFLRLZ-UHFFFAOYSA-N
XLogP2.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-4-[(5-bromo-2-methylphenyl)methylamino]butanoic acid
CID 115241707
4-[2-(2,5-dimethylphenyl)ethylamino]-3-methyl-4-oxobutanoic acid
CID 115164660
2-(aminomethyl)-N-[(5-bromo-2-methylphenyl)methyl]butanamide
CID 115187003
N-[(5-bromo-2-methylphenyl)methyl]-2-chloroacetamide
CID 115162022
N-[(5-bromo-2-methylphenyl)methyl]-3-oxobutanamide
CID 115176428
N-[(5-bromo-2-methylphenyl)methyl]cyclopropanecarboxamide
CID 95971045
4-(5-bromo-2-methylphenyl)-2-methylbutanoic acid
CID 116926951
ethyl 3-[(5-bromo-2-methylphenyl)methylamino]-3-oxopropanoate
CID 115138564
2-[2-(5-bromo-2-methylphenyl)ethylcarbamoyl]butanoic acid
CID 115186061
4-amino-N-[(5-bromo-2-methylphenyl)methyl]butanamide
CID 115155319
2-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]-3-oxopropanoic acid
CID 115179465
5-[(5-bromo-2-methylphenyl)methylamino]-4-hydroxypentanoic acid
CID 115122702

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-methylphenyl)methylamino]-3-methyl-4-oxobutanoic acid?
The IUPAC name of 4-[(5-bromo-2-methylphenyl)methylamino]-3-methyl-4-oxobutanoic acid (CID 115164597) is 4-[(5-bromo-2-methylphenyl)methylamino]-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(5-bromo-2-methylphenyl)methylamino]-3-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(5-bromo-2-methylphenyl)methylamino]-3-methyl-4-oxobutanoic acid is Cc1ccc(Br)cc1CNC(=O)C(C)CC(=O)O.
What is the InChIKey of 4-[(5-bromo-2-methylphenyl)methylamino]-3-methyl-4-oxobutanoic acid?
The InChIKey is CXJUOYUQVFLRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-8-3-4-11(14)6-10(8)7-15-13(18)9(2)5-12(16)17/h3-4,6,9H,5,7H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 4-[(5-bromo-2-methylphenyl)methylamino]-3-methyl-4-oxobutanoic acid?
4-[(5-bromo-2-methylphenyl)methylamino]-3-methyl-4-oxobutanoic acid has a molecular weight of 314.18 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-methylphenyl)methylamino]-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 115164597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).