2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoic acid

C12H13BrClNO4 — CID 43170814

IUPAC2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoic acid
SMILESCC(NC(=O)C(C)Oc1ccc(Cl)cc1Br)C(=O)O
InChIInChI=1S/C12H13BrClNO4/c1-6(12(17)18)15-11(16)7(2)19-10-4-3-8(14)5-9(10)13/h3-7H,1-2H3,(H,15,16)(H,17,18)
InChIKeyIXYVRGAHKPGUFC-UHFFFAOYSA-N
MW350.60 g/mol
LogP2.46
Rot. Bonds5

About 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoic acid

2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoic acid (PubChem CID 43170814) has the molecular formula C12H13BrClNO4 and a molecular weight of 350.60 g/mol. Its IUPAC name is 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoic acid
PubChem CID43170814
Molecular FormulaC12H13BrClNO4
Molecular Weight350.60 g/mol
Exact Mass348.97
IUPAC Name2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoic acid
SMILESCC(NC(=O)C(C)Oc1ccc(Cl)cc1Br)C(=O)O
InChIInChI=1S/C12H13BrClNO4/c1-6(12(17)18)15-11(16)7(2)19-10-4-3-8(14)5-9(10)13/h3-7H,1-2H3,(H,15,16)(H,17,18)
InChIKeyIXYVRGAHKPGUFC-UHFFFAOYSA-N
XLogP2.46
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.60
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoate
CID 60727143
(2R)-2-(2-bromo-4-chlorophenoxy)-N-propan-2-ylpropanamide
CID 40773106
2-(2-bromo-4-chlorophenoxy)-N-(4-hydroxybutan-2-yl)propanamide
CID 115283555
2-(2-bromo-4-chlorophenoxy)-N-(3-hydroxypropyl)propanamide
CID 43417581
(2R)-2-[2-(4-chloro-2-nitrophenoxy)propanoylamino]propanoic acid
CID 119369892
2-(2-bromo-4-chlorophenoxy)-N-carbamoylpropanamide
CID 3901807
2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-4-ethylsulfonylbutanoic acid
CID 108755226
4-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-3-methylbutanoic acid
CID 81065118
methyl 2-(2-bromo-4-chlorophenoxy)propanoate
CID 20526233
3-(2-bromo-4-chlorophenoxy)butan-2-one
CID 60626588
2-(2-bromo-4-chlorophenoxy)propanoyl chloride
CID 88743448
N-benzyl-2-(2-bromo-4-chlorophenoxy)propanamide
CID 4981350

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoic acid?
The IUPAC name of 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoic acid (CID 43170814) is 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoic acid.
What is the SMILES notation for 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoic acid?
The canonical SMILES for 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoic acid is CC(NC(=O)C(C)Oc1ccc(Cl)cc1Br)C(=O)O.
What is the InChIKey of 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoic acid?
The InChIKey is IXYVRGAHKPGUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO4/c1-6(12(17)18)15-11(16)7(2)19-10-4-3-8(14)5-9(10)13/h3-7H,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoic acid?
2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoic acid has a molecular weight of 350.60 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoic acid is sourced from PubChem (CID 43170814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).