2-[[2-(3-bromophenoxy)acetyl]amino]-3-methylbutanoic acid

C13H16BrNO4 — CID 3530351

IUPAC2-[[2-(3-bromophenoxy)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)COc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C13H16BrNO4/c1-8(2)12(13(17)18)15-11(16)7-19-10-5-3-4-9(14)6-10/h3-6,8,12H,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyDMLTZDZSTIQYOF-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.05
Rot. Bonds6

About 2-[[2-(3-bromophenoxy)acetyl]amino]-3-methylbutanoic acid

2-[[2-(3-bromophenoxy)acetyl]amino]-3-methylbutanoic acid (PubChem CID 3530351) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 2-[[2-(3-bromophenoxy)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(3-bromophenoxy)acetyl]amino]-3-methylbutanoic acid
PubChem CID3530351
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name2-[[2-(3-bromophenoxy)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)COc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C13H16BrNO4/c1-8(2)12(13(17)18)15-11(16)7-19-10-5-3-4-9(14)6-10/h3-6,8,12H,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyDMLTZDZSTIQYOF-UHFFFAOYSA-N
XLogP2.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[3-(3-bromophenoxy)propanoylamino]-3-methylbutanoic acid
CID 61136254
(2R)-2-[[2-(3-bromophenoxy)acetyl]amino]-3,3-dimethylbutanoic acid
CID 103926914
2-[[2-(3-bromophenoxy)acetyl]amino]butanoic acid
CID 43387178
2-(3-bromophenoxy)-N-(1-hydroxy-4-methylpentan-3-yl)acetamide
CID 103782426
2-[[2-(3-bromophenoxy)acetyl]amino]-3-methylpentanamide
CID 78773270
3-methyl-2-[[2-(4-phenoxyphenoxy)acetyl]amino]butanoic acid
CID 3630383
2-[[2-(3-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 61243301
2-(3-bromophenoxy)-N-[(1S)-1-(4-bromophenyl)ethyl]acetamide
CID 7948924
2-(3-bromophenoxy)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)acetamide
CID 103940873
2-(3-bromophenoxy)-N-[1-(furan-2-yl)ethyl]acetamide
CID 18196815
2-(3-bromophenoxy)-N-(1-thiophen-2-ylethyl)acetamide
CID 18170277
[1-[2-[2-(3-bromophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
CID 4019762

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-bromophenoxy)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-(3-bromophenoxy)acetyl]amino]-3-methylbutanoic acid (CID 3530351) is 2-[[2-(3-bromophenoxy)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(3-bromophenoxy)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-(3-bromophenoxy)acetyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)COc1cccc(Br)c1)C(=O)O.
What is the InChIKey of 2-[[2-(3-bromophenoxy)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is DMLTZDZSTIQYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-8(2)12(13(17)18)15-11(16)7-19-10-5-3-4-9(14)6-10/h3-6,8,12H,7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[2-(3-bromophenoxy)acetyl]amino]-3-methylbutanoic acid?
2-[[2-(3-bromophenoxy)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 330.18 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-bromophenoxy)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 3530351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).