3-amino-3-(5-bromo-2-ethoxyphenyl)propanoic acid

C11H14BrNO3 — CID 53417383

IUPAC3-amino-3-(5-bromo-2-ethoxyphenyl)propanoic acid
SMILESCCOc1ccc(Br)cc1C(N)CC(=O)O
InChIInChI=1S/C11H14BrNO3/c1-2-16-10-4-3-7(12)5-8(10)9(13)6-11(14)15/h3-5,9H,2,6,13H2,1H3,(H,14,15)
InChIKeyRDQDACRIPYGNDW-UHFFFAOYSA-N
MW288.14 g/mol
LogP2.32
Rot. Bonds5

About 3-amino-3-(5-bromo-2-ethoxyphenyl)propanoic acid

3-amino-3-(5-bromo-2-ethoxyphenyl)propanoic acid (PubChem CID 53417383) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is 3-amino-3-(5-bromo-2-ethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(5-bromo-2-ethoxyphenyl)propanoic acid
PubChem CID53417383
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Name3-amino-3-(5-bromo-2-ethoxyphenyl)propanoic acid
SMILESCCOc1ccc(Br)cc1C(N)CC(=O)O
InChIInChI=1S/C11H14BrNO3/c1-2-16-10-4-3-7(12)5-8(10)9(13)6-11(14)15/h3-5,9H,2,6,13H2,1H3,(H,14,15)
InChIKeyRDQDACRIPYGNDW-UHFFFAOYSA-N
XLogP2.32
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-ethoxyphenyl)propan-1-amine
CID 43243938
ethyl 5-amino-5-(5-bromo-2-ethoxyphenyl)-3-methylpentanoate
CID 62942372
(2R)-2-amino-2-(5-bromo-2-ethoxyphenyl)ethanol
CID 66515336
(1S)-1-(5-bromo-2-ethoxyphenyl)propan-1-amine;hydrochloride
CID 171226068
3-amino-3-(5-bromo-2-cyclopropyloxyphenyl)propanoic acid
CID 117483188
3-amino-3-(5-bromo-2-propan-2-ylphenyl)propanoic acid
CID 84813630
(3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)propanenitrile;hydrochloride
CID 171260462
(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanoic acid;hydrochloride
CID 162344141
(1S)-1-(5-bromo-2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine
CID 171226083
1-(5-bromo-2-ethoxyphenyl)-2-methylpropan-1-amine
CID 43243937
5-amino-5-(2-ethoxy-5-methylphenyl)-3-methylpentanoic acid
CID 62941477
ethyl (3S)-3-amino-3-(2,5-dibromophenyl)propanoate;hydrochloride
CID 171235056

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(5-bromo-2-ethoxyphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(5-bromo-2-ethoxyphenyl)propanoic acid (CID 53417383) is 3-amino-3-(5-bromo-2-ethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(5-bromo-2-ethoxyphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(5-bromo-2-ethoxyphenyl)propanoic acid is CCOc1ccc(Br)cc1C(N)CC(=O)O.
What is the InChIKey of 3-amino-3-(5-bromo-2-ethoxyphenyl)propanoic acid?
The InChIKey is RDQDACRIPYGNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-2-16-10-4-3-7(12)5-8(10)9(13)6-11(14)15/h3-5,9H,2,6,13H2,1H3,(H,14,15).
What are the key properties of 3-amino-3-(5-bromo-2-ethoxyphenyl)propanoic acid?
3-amino-3-(5-bromo-2-ethoxyphenyl)propanoic acid has a molecular weight of 288.14 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(5-bromo-2-ethoxyphenyl)propanoic acid is sourced from PubChem (CID 53417383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).