4-amino-2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4-oxobutanoic acid

C13H15BrN2O5 — CID 43242018

IUPAC4-amino-2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4-oxobutanoic acid
SMILESCc1ccc(OCC(=O)NC(CC(N)=O)C(=O)O)c(Br)c1
InChIInChI=1S/C13H15BrN2O5/c1-7-2-3-10(8(14)4-7)21-6-12(18)16-9(13(19)20)5-11(15)17/h2-4,9H,5-6H2,1H3,(H2,15,17)(H,16,18)(H,19,20)
InChIKeyLNXSOSDYEUKDFE-UHFFFAOYSA-N
MW359.18 g/mol
LogP0.58
Rot. Bonds7

About 4-amino-2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4-oxobutanoic acid (PubChem CID 43242018) has the molecular formula C13H15BrN2O5 and a molecular weight of 359.18 g/mol. Its IUPAC name is 4-amino-2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4-oxobutanoic acid
PubChem CID43242018
Molecular FormulaC13H15BrN2O5
Molecular Weight359.18 g/mol
Exact Mass358.02
IUPAC Name4-amino-2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4-oxobutanoic acid
SMILESCc1ccc(OCC(=O)NC(CC(N)=O)C(=O)O)c(Br)c1
InChIInChI=1S/C13H15BrN2O5/c1-7-2-3-10(8(14)4-7)21-6-12(18)16-9(13(19)20)5-11(15)17/h2-4,9H,5-6H2,1H3,(H2,15,17)(H,16,18)(H,19,20)
InChIKeyLNXSOSDYEUKDFE-UHFFFAOYSA-N
XLogP0.58
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-3-hydroxypropanoate
CID 43407191
2-(2-bromo-4-methylphenoxy)-N'-[2-(2-bromo-4-methylphenoxy)acetyl]acetohydrazide
CID 5089524
(2S)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]butanedioic acid
CID 112732923
2-(2-bromo-4-methylphenoxy)-N-(1-hydroxy-3-methylbutan-2-yl)acetamide
CID 79252821
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]butanedioic acid
CID 78910185
(2S)-4-amino-2-[(2-bromo-5-methylbenzoyl)amino]-4-oxobutanoic acid
CID 81109716
4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-3-methoxybutanoic acid
CID 103153136
2-(2-bromo-4-methylphenoxy)-N-(1-hydroxy-4-methylpentan-3-yl)acetamide
CID 103782277
2-[4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]phenyl]acetamide
CID 31857859
2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-hydroxypropanoic acid
CID 43357584
4-amino-2-[(2-naphthalen-1-yloxyacetyl)amino]-4-oxobutanoic acid
CID 19038771
2-(2-bromo-4-methylphenoxy)-N-(methylcarbamoyl)acetamide
CID 7949226

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4-oxobutanoic acid (CID 43242018) is 4-amino-2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4-oxobutanoic acid is Cc1ccc(OCC(=O)NC(CC(N)=O)C(=O)O)c(Br)c1.
What is the InChIKey of 4-amino-2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4-oxobutanoic acid?
The InChIKey is LNXSOSDYEUKDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O5/c1-7-2-3-10(8(14)4-7)21-6-12(18)16-9(13(19)20)5-11(15)17/h2-4,9H,5-6H2,1H3,(H2,15,17)(H,16,18)(H,19,20).
What are the key properties of 4-amino-2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4-oxobutanoic acid?
4-amino-2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4-oxobutanoic acid has a molecular weight of 359.18 g/mol, XLogP of 0.58, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 43242018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).