3-amino-3-(4-bromo-3-methoxy-5-methylphenyl)propanoic acid

C11H14BrNO3 — CID 84814222

IUPAC3-amino-3-(4-bromo-3-methoxy-5-methylphenyl)propanoic acid
SMILESCOc1cc(C(N)CC(=O)O)cc(C)c1Br
InChIInChI=1S/C11H14BrNO3/c1-6-3-7(8(13)5-10(14)15)4-9(16-2)11(6)12/h3-4,8H,5,13H2,1-2H3,(H,14,15)
InChIKeyXZOGUTAJADPJLI-UHFFFAOYSA-N
MW288.14 g/mol
LogP2.24
Rot. Bonds4

About 3-amino-3-(4-bromo-3-methoxy-5-methylphenyl)propanoic acid

3-amino-3-(4-bromo-3-methoxy-5-methylphenyl)propanoic acid (PubChem CID 84814222) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is 3-amino-3-(4-bromo-3-methoxy-5-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(4-bromo-3-methoxy-5-methylphenyl)propanoic acid
PubChem CID84814222
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Name3-amino-3-(4-bromo-3-methoxy-5-methylphenyl)propanoic acid
SMILESCOc1cc(C(N)CC(=O)O)cc(C)c1Br
InChIInChI=1S/C11H14BrNO3/c1-6-3-7(8(13)5-10(14)15)4-9(16-2)11(6)12/h3-4,8H,5,13H2,1-2H3,(H,14,15)
InChIKeyXZOGUTAJADPJLI-UHFFFAOYSA-N
XLogP2.24
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
CID 670404
3-amino-3-(3-bromo-4-methoxyphenyl)propanoic acid;hydrochloride
CID 162344286
3-amino-3-(3-chloro-4,5-dimethoxyphenyl)propanoic acid
CID 170872581
3-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride
CID 155888018
(3R)-3-amino-3-(4-bromo-3-methylphenyl)propanoic acid;hydrochloride
CID 162344228
(2S)-2-amino-2-(4-bromo-3,5-dimethoxyphenyl)ethanol
CID 66515834
3-amino-3-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid
CID 84691033
3-amino-3-(2-chloro-3-hydroxy-4-methoxy-6-methylphenyl)propanoic acid
CID 117403338
3-amino-3-(4-chloro-5-methoxy-2-methylphenyl)propanoic acid
CID 84802119
3-amino-3-(3-chloro-4-methoxyphenyl)propanoic acid
CID 6484258
3-amino-3-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid
CID 117437002
4-amino-4-(3,4,5-trimethoxyphenyl)butan-2-one
CID 116940614

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-bromo-3-methoxy-5-methylphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(4-bromo-3-methoxy-5-methylphenyl)propanoic acid (CID 84814222) is 3-amino-3-(4-bromo-3-methoxy-5-methylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(4-bromo-3-methoxy-5-methylphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(4-bromo-3-methoxy-5-methylphenyl)propanoic acid is COc1cc(C(N)CC(=O)O)cc(C)c1Br.
What is the InChIKey of 3-amino-3-(4-bromo-3-methoxy-5-methylphenyl)propanoic acid?
The InChIKey is XZOGUTAJADPJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-6-3-7(8(13)5-10(14)15)4-9(16-2)11(6)12/h3-4,8H,5,13H2,1-2H3,(H,14,15).
What are the key properties of 3-amino-3-(4-bromo-3-methoxy-5-methylphenyl)propanoic acid?
3-amino-3-(4-bromo-3-methoxy-5-methylphenyl)propanoic acid has a molecular weight of 288.14 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-bromo-3-methoxy-5-methylphenyl)propanoic acid is sourced from PubChem (CID 84814222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).