2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-propan-2-ylamino]acetic acid

C13H15BrClNO4 — CID 60831363

IUPAC2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C13H15BrClNO4/c1-8(2)16(6-13(18)19)12(17)7-20-11-4-3-9(15)5-10(11)14/h3-5,8H,6-7H2,1-2H3,(H,18,19)
InChIKeyGFHLCQDARNQZGF-UHFFFAOYSA-N
MW364.62 g/mol
LogP2.80
Rot. Bonds6

About 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-propan-2-ylamino]acetic acid

2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-propan-2-ylamino]acetic acid (PubChem CID 60831363) has the molecular formula C13H15BrClNO4 and a molecular weight of 364.62 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-propan-2-ylamino]acetic acid
PubChem CID60831363
Molecular FormulaC13H15BrClNO4
Molecular Weight364.62 g/mol
Exact Mass362.99
IUPAC Name2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C13H15BrClNO4/c1-8(2)16(6-13(18)19)12(17)7-20-11-4-3-9(15)5-10(11)14/h3-5,8H,6-7H2,1-2H3,(H,18,19)
InChIKeyGFHLCQDARNQZGF-UHFFFAOYSA-N
XLogP2.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.62
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-propan-2-ylamino]acetic acid with MolForge

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Related Compounds

1-(2-bromo-4-chlorophenoxy)-3-methylbutan-2-one
CID 78949293
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132685596
(2R)-2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-methylpropanamide
CID 100566003
2-[3-(2-bromo-4-chlorophenoxy)propanoyl-methylamino]acetic acid
CID 119346356
2-[[2-(2-bromo-4-fluorophenoxy)acetyl]-propan-2-ylamino]acetamide
CID 7997320
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132683424
2-(2-bromo-4-chlorophenoxy)-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylacetamide
CID 54856930
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132681342
2-(2-bromo-4-chlorophenoxy)-N-propan-2-ylacetamide
CID 965257
2-[2-(2-bromo-4-chlorophenoxy)ethyl-(carboxymethyl)amino]acetic acid
CID 63645272
(3R)-3-(2-bromo-4-chlorophenoxy)butanoic acid
CID 103547713
2-[carboxymethyl-[2-(2,4-dichlorophenoxy)acetyl]amino]acetic acid
CID 63645389

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-propan-2-ylamino]acetic acid (CID 60831363) is 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)C(=O)COc1ccc(Cl)cc1Br.
What is the InChIKey of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-propan-2-ylamino]acetic acid?
The InChIKey is GFHLCQDARNQZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO4/c1-8(2)16(6-13(18)19)12(17)7-20-11-4-3-9(15)5-10(11)14/h3-5,8H,6-7H2,1-2H3,(H,18,19).
What are the key properties of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-propan-2-ylamino]acetic acid?
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-propan-2-ylamino]acetic acid has a molecular weight of 364.62 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 60831363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).