4-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid

C13H15BrClNO4 — CID 81064088

IUPAC4-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)COc1ccc(Br)cc1Cl)CC(=O)O
InChIInChI=1S/C13H15BrClNO4/c1-8(4-13(18)19)6-16-12(17)7-20-11-3-2-9(14)5-10(11)15/h2-3,5,8H,4,6-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyMYKTZMMOELXESM-UHFFFAOYSA-N
MW364.62 g/mol
LogP2.71
Rot. Bonds7

About 4-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid

4-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid (PubChem CID 81064088) has the molecular formula C13H15BrClNO4 and a molecular weight of 364.62 g/mol. Its IUPAC name is 4-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid
PubChem CID81064088
Molecular FormulaC13H15BrClNO4
Molecular Weight364.62 g/mol
Exact Mass362.99
IUPAC Name4-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)COc1ccc(Br)cc1Cl)CC(=O)O
InChIInChI=1S/C13H15BrClNO4/c1-8(4-13(18)19)6-16-12(17)7-20-11-3-2-9(14)5-10(11)15/h2-3,5,8H,4,6-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyMYKTZMMOELXESM-UHFFFAOYSA-N
XLogP2.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.62
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-(4-bromo-2-chlorophenoxy)-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102914789
2-(4-bromo-2-chlorophenoxy)-N-[(2S)-2-phenylpropyl]acetamide
CID 7809627
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-N-propan-2-ylacetamide
CID 9289898
(2S)-3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-hydroxypropanoic acid
CID 107833666
2-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]methyl]pentanoic acid
CID 65218369
3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 45461596
N'-[2-(4-bromo-2-chlorophenoxy)acetyl]-2-(4-bromo-2-propan-2-ylphenoxy)acetohydrazide
CID 17189105
N-benzyl-2-(4-bromo-2-chlorophenoxy)acetamide
CID 2906661
4-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-4-oxobutanoic acid
CID 4632414
2-(4-bromo-2-chlorophenoxy)-N-[3-(methylamino)propyl]acetamide
CID 119434089
2-[2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]ethylsulfanyl]acetic acid
CID 119241786
methyl (2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-hydroxypropanoate
CID 9277942

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 4-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid (CID 81064088) is 4-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid is CC(CNC(=O)COc1ccc(Br)cc1Cl)CC(=O)O.
What is the InChIKey of 4-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is MYKTZMMOELXESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO4/c1-8(4-13(18)19)6-16-12(17)7-20-11-3-2-9(14)5-10(11)15/h2-3,5,8H,4,6-7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid?
4-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 364.62 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 81064088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).