4-[(5-bromo-2-methoxyphenyl)methylamino]-4-oxobutanoic acid

C12H14BrNO4 — CID 115163690

IUPAC4-[(5-bromo-2-methoxyphenyl)methylamino]-4-oxobutanoic acid
SMILESCOc1ccc(Br)cc1CNC(=O)CCC(=O)O
InChIInChI=1S/C12H14BrNO4/c1-18-10-3-2-9(13)6-8(10)7-14-11(15)4-5-12(16)17/h2-3,6H,4-5,7H2,1H3,(H,14,15)(H,16,17)
InChIKeySOAHZWANXBIJRC-UHFFFAOYSA-N
MW316.15 g/mol
LogP1.94
Rot. Bonds6

About 4-[(5-bromo-2-methoxyphenyl)methylamino]-4-oxobutanoic acid

4-[(5-bromo-2-methoxyphenyl)methylamino]-4-oxobutanoic acid (PubChem CID 115163690) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is 4-[(5-bromo-2-methoxyphenyl)methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(5-bromo-2-methoxyphenyl)methylamino]-4-oxobutanoic acid
PubChem CID115163690
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name4-[(5-bromo-2-methoxyphenyl)methylamino]-4-oxobutanoic acid
SMILESCOc1ccc(Br)cc1CNC(=O)CCC(=O)O
InChIInChI=1S/C12H14BrNO4/c1-18-10-3-2-9(13)6-8(10)7-14-11(15)4-5-12(16)17/h2-3,6H,4-5,7H2,1H3,(H,14,15)(H,16,17)
InChIKeySOAHZWANXBIJRC-UHFFFAOYSA-N
XLogP1.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromo-2-methoxyphenyl)methyl]-3-sulfanylpropanamide
CID 115167838
4-[(5-fluoro-2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 94691306
3-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid
CID 119177169
methyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate
CID 110780679
N-[(5-bromo-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide
CID 49172929
5-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]pentanoic acid
CID 119234651
N-[(5-bromo-2-methoxyphenyl)methyl]benzamide
CID 49172987
5-[(5-fluoro-2-methoxyphenyl)methylamino]-5-oxopentanoic acid
CID 94696058
2-[(5-bromo-2-methoxyphenyl)methylamino]ethylurea
CID 83111448
N-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-chlorophenyl)methylsulfanyl]propanamide
CID 5179110
N-[(5-bromo-2-methoxyphenyl)methyl]-1-cyanoformamide
CID 115172151
4-[(2-chloro-4,5-dimethoxyphenyl)methylamino]-4-oxobutanoic acid
CID 54785552

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-methoxyphenyl)methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(5-bromo-2-methoxyphenyl)methylamino]-4-oxobutanoic acid (CID 115163690) is 4-[(5-bromo-2-methoxyphenyl)methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(5-bromo-2-methoxyphenyl)methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(5-bromo-2-methoxyphenyl)methylamino]-4-oxobutanoic acid is COc1ccc(Br)cc1CNC(=O)CCC(=O)O.
What is the InChIKey of 4-[(5-bromo-2-methoxyphenyl)methylamino]-4-oxobutanoic acid?
The InChIKey is SOAHZWANXBIJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-18-10-3-2-9(13)6-8(10)7-14-11(15)4-5-12(16)17/h2-3,6H,4-5,7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-[(5-bromo-2-methoxyphenyl)methylamino]-4-oxobutanoic acid?
4-[(5-bromo-2-methoxyphenyl)methylamino]-4-oxobutanoic acid has a molecular weight of 316.15 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-methoxyphenyl)methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 115163690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).