2-amino-3-(3-bromo-5-ethyl-2-hydroxyphenyl)propanoic acid

C11H14BrNO3 — CID 117464879

IUPAC2-amino-3-(3-bromo-5-ethyl-2-hydroxyphenyl)propanoic acid
SMILESCCc1cc(Br)c(O)c(CC(N)C(=O)O)c1
InChIInChI=1S/C11H14BrNO3/c1-2-6-3-7(5-9(13)11(15)16)10(14)8(12)4-6/h3-4,9,14H,2,5,13H2,1H3,(H,15,16)
InChIKeyNOYFPQMAVQOKNU-UHFFFAOYSA-N
MW288.14 g/mol
LogP1.67
Rot. Bonds4

About 2-amino-3-(3-bromo-5-ethyl-2-hydroxyphenyl)propanoic acid

2-amino-3-(3-bromo-5-ethyl-2-hydroxyphenyl)propanoic acid (PubChem CID 117464879) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is 2-amino-3-(3-bromo-5-ethyl-2-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(3-bromo-5-ethyl-2-hydroxyphenyl)propanoic acid
PubChem CID117464879
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Name2-amino-3-(3-bromo-5-ethyl-2-hydroxyphenyl)propanoic acid
SMILESCCc1cc(Br)c(O)c(CC(N)C(=O)O)c1
InChIInChI=1S/C11H14BrNO3/c1-2-6-3-7(5-9(13)11(15)16)10(14)8(12)4-6/h3-4,9,14H,2,5,13H2,1H3,(H,15,16)
InChIKeyNOYFPQMAVQOKNU-UHFFFAOYSA-N
XLogP1.67
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(5-ethyl-2,3-dimethylphenyl)propanoic acid
CID 117316222
2-amino-3-(3-ethyl-5-hydroxyphenyl)propanoic acid
CID 117298569
2-amino-3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)propanoic acid;hydrochloride
CID 136574243
methyl 2-amino-3-(5-ethyl-2-hydroxy-3-methoxyphenyl)propanoate
CID 170884311
2-amino-3-(2-bromo-4-methoxyphenyl)propanoic acid
CID 82626061
(2S)-2-amino-3-(4-ethylphenyl)propanoic acid
CID 13406785
(2S)-2-amino-3-(3-bromo-4-hydroxy-5-nitrophenyl)propanoic acid
CID 170692685
2-amino-3-(2-hydroxy-3,5-diiodophenyl)propanoic acid
CID 142647558
2-amino-3-(4-bromophenyl)propanoic acid;2-amino-3-(4-ethylphenyl)propanoic acid;ethane
CID 145152380
2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propanoic acid
CID 123414444
(2S)-2-amino-3-(2,3,5-tribromophenyl)propanoic acid
CID 131862569
2-amino-3-(3-bromo-2-hydroxy-4-methylphenyl)propanoic acid
CID 84713730

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-bromo-5-ethyl-2-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(3-bromo-5-ethyl-2-hydroxyphenyl)propanoic acid (CID 117464879) is 2-amino-3-(3-bromo-5-ethyl-2-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(3-bromo-5-ethyl-2-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(3-bromo-5-ethyl-2-hydroxyphenyl)propanoic acid is CCc1cc(Br)c(O)c(CC(N)C(=O)O)c1.
What is the InChIKey of 2-amino-3-(3-bromo-5-ethyl-2-hydroxyphenyl)propanoic acid?
The InChIKey is NOYFPQMAVQOKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-2-6-3-7(5-9(13)11(15)16)10(14)8(12)4-6/h3-4,9,14H,2,5,13H2,1H3,(H,15,16).
What are the key properties of 2-amino-3-(3-bromo-5-ethyl-2-hydroxyphenyl)propanoic acid?
2-amino-3-(3-bromo-5-ethyl-2-hydroxyphenyl)propanoic acid has a molecular weight of 288.14 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-bromo-5-ethyl-2-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 117464879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).