ethyl 2-amino-3-(3-bromo-4-hydroxy-5-methoxyphenyl)propanoate

C12H16BrNO4 — CID 55152164

IUPACethyl 2-amino-3-(3-bromo-4-hydroxy-5-methoxyphenyl)propanoate
SMILESCCOC(=O)C(N)Cc1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C12H16BrNO4/c1-3-18-12(16)9(14)5-7-4-8(13)11(15)10(6-7)17-2/h4,6,9,15H,3,5,14H2,1-2H3
InChIKeyXUELAAZPKQIWKE-UHFFFAOYSA-N
MW318.17 g/mol
LogP1.60
Rot. Bonds5

About ethyl 2-amino-3-(3-bromo-4-hydroxy-5-methoxyphenyl)propanoate

ethyl 2-amino-3-(3-bromo-4-hydroxy-5-methoxyphenyl)propanoate (PubChem CID 55152164) has the molecular formula C12H16BrNO4 and a molecular weight of 318.17 g/mol. Its IUPAC name is ethyl 2-amino-3-(3-bromo-4-hydroxy-5-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(3-bromo-4-hydroxy-5-methoxyphenyl)propanoate
PubChem CID55152164
Molecular FormulaC12H16BrNO4
Molecular Weight318.17 g/mol
Exact Mass317.03
IUPAC Nameethyl 2-amino-3-(3-bromo-4-hydroxy-5-methoxyphenyl)propanoate
SMILESCCOC(=O)C(N)Cc1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C12H16BrNO4/c1-3-18-12(16)9(14)5-7-4-8(13)11(15)10(6-7)17-2/h4,6,9,15H,3,5,14H2,1-2H3
InChIKeyXUELAAZPKQIWKE-UHFFFAOYSA-N
XLogP1.60
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-amino-3-(2-hydroxy-3-methoxy-5-methylphenyl)propanoate
CID 170885808
ethyl 2-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoate
CID 112694609
ethyl 2-amino-3-(3-bromo-4-chloro-5-methylphenyl)propanoate
CID 68591414
2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetate
CID 7016572
ethyl 2-amino-3-(3-bromo-5-methylphenyl)propanoate
CID 5109385
2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetic acid
CID 519805
ethyl 2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoate
CID 170885235
4-(2-aminopropyl)-2-bromo-6-ethoxyphenol
CID 79020961
methyl 2-amino-3-(5-ethyl-2-hydroxy-3-methoxyphenyl)propanoate
CID 170884311
ethyl (2S)-2-amino-3-[4-(4-hydroxy-2,6-dimethoxyphenyl)phenyl]propanoate
CID 142664722
ethyl 2-amino-3-[4-(3,4-dimethoxyphenyl)phenyl]propanoate
CID 170884969
ethyl 2-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoate
CID 62962391

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(3-bromo-4-hydroxy-5-methoxyphenyl)propanoate?
The IUPAC name of ethyl 2-amino-3-(3-bromo-4-hydroxy-5-methoxyphenyl)propanoate (CID 55152164) is ethyl 2-amino-3-(3-bromo-4-hydroxy-5-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl 2-amino-3-(3-bromo-4-hydroxy-5-methoxyphenyl)propanoate?
The canonical SMILES for ethyl 2-amino-3-(3-bromo-4-hydroxy-5-methoxyphenyl)propanoate is CCOC(=O)C(N)Cc1cc(Br)c(O)c(OC)c1.
What is the InChIKey of ethyl 2-amino-3-(3-bromo-4-hydroxy-5-methoxyphenyl)propanoate?
The InChIKey is XUELAAZPKQIWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4/c1-3-18-12(16)9(14)5-7-4-8(13)11(15)10(6-7)17-2/h4,6,9,15H,3,5,14H2,1-2H3.
What are the key properties of ethyl 2-amino-3-(3-bromo-4-hydroxy-5-methoxyphenyl)propanoate?
ethyl 2-amino-3-(3-bromo-4-hydroxy-5-methoxyphenyl)propanoate has a molecular weight of 318.17 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(3-bromo-4-hydroxy-5-methoxyphenyl)propanoate is sourced from PubChem (CID 55152164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).