2-[3-(2-bromo-4-chlorophenoxy)propanoyl-methylamino]acetic acid

C12H13BrClNO4 — CID 119346356

IUPAC2-[3-(2-bromo-4-chlorophenoxy)propanoyl-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)CCOc1ccc(Cl)cc1Br
InChIInChI=1S/C12H13BrClNO4/c1-15(7-12(17)18)11(16)4-5-19-10-3-2-8(14)6-9(10)13/h2-3,6H,4-5,7H2,1H3,(H,17,18)
InChIKeyVRWQXIQCIDOKTE-UHFFFAOYSA-N
MW350.60 g/mol
LogP2.41
Rot. Bonds6

About 2-[3-(2-bromo-4-chlorophenoxy)propanoyl-methylamino]acetic acid

2-[3-(2-bromo-4-chlorophenoxy)propanoyl-methylamino]acetic acid (PubChem CID 119346356) has the molecular formula C12H13BrClNO4 and a molecular weight of 350.60 g/mol. Its IUPAC name is 2-[3-(2-bromo-4-chlorophenoxy)propanoyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(2-bromo-4-chlorophenoxy)propanoyl-methylamino]acetic acid
PubChem CID119346356
Molecular FormulaC12H13BrClNO4
Molecular Weight350.60 g/mol
Exact Mass348.97
IUPAC Name2-[3-(2-bromo-4-chlorophenoxy)propanoyl-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)CCOc1ccc(Cl)cc1Br
InChIInChI=1S/C12H13BrClNO4/c1-15(7-12(17)18)11(16)4-5-19-10-3-2-8(14)6-9(10)13/h2-3,6H,4-5,7H2,1H3,(H,17,18)
InChIKeyVRWQXIQCIDOKTE-UHFFFAOYSA-N
XLogP2.41
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.60
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2-bromo-4-chlorophenoxy)ethyl-(carboxymethyl)amino]acetic acid
CID 63645272
ethyl 3-(2-bromo-4-chlorophenoxy)propanoate
CID 43365233
methyl 3-(2-bromo-4-chlorophenoxy)propanoate
CID 43089216
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-propan-2-ylamino]acetic acid
CID 60831363
2-[3-(2,4-dimethylphenoxy)propanoyl-methylamino]acetic acid
CID 43356257
ethyl 4-(2-bromo-4-chlorophenoxy)butanoate
CID 91657428
2-[[2-(2-bromo-4-fluorophenoxy)acetyl]-methylamino]acetic acid
CID 43239764
2-[4-(2,4-difluorophenoxy)butanoyl-methylamino]acetic acid
CID 119172006
3-(2,4-dichlorophenoxy)-N-methylpropanehydrazide
CID 116820473
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-methylamino]-N-(2-chlorophenyl)acetamide
CID 34597943
2-[3-(4-chlorophenyl)sulfanylpropanoyl-methylamino]acetic acid
CID 43092152
N-(3-amino-2,2-dimethylpropyl)-3-(2,4-dichlorophenoxy)-N-methylpropanamide;hydrochloride
CID 119655726

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromo-4-chlorophenoxy)propanoyl-methylamino]acetic acid?
The IUPAC name of 2-[3-(2-bromo-4-chlorophenoxy)propanoyl-methylamino]acetic acid (CID 119346356) is 2-[3-(2-bromo-4-chlorophenoxy)propanoyl-methylamino]acetic acid.
What is the SMILES notation for 2-[3-(2-bromo-4-chlorophenoxy)propanoyl-methylamino]acetic acid?
The canonical SMILES for 2-[3-(2-bromo-4-chlorophenoxy)propanoyl-methylamino]acetic acid is CN(CC(=O)O)C(=O)CCOc1ccc(Cl)cc1Br.
What is the InChIKey of 2-[3-(2-bromo-4-chlorophenoxy)propanoyl-methylamino]acetic acid?
The InChIKey is VRWQXIQCIDOKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO4/c1-15(7-12(17)18)11(16)4-5-19-10-3-2-8(14)6-9(10)13/h2-3,6H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 2-[3-(2-bromo-4-chlorophenoxy)propanoyl-methylamino]acetic acid?
2-[3-(2-bromo-4-chlorophenoxy)propanoyl-methylamino]acetic acid has a molecular weight of 350.60 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromo-4-chlorophenoxy)propanoyl-methylamino]acetic acid is sourced from PubChem (CID 119346356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).