ethyl (3S)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate;hydrochloride

C11H14Br2ClNO3 — CID 171219544

IUPACethyl (3S)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@H](N)c1cc(Br)c(O)c(Br)c1.Cl
InChIInChI=1S/C11H13Br2NO3.ClH/c1-2-17-10(15)5-9(14)6-3-7(12)11(16)8(13)4-6;/h3-4,9,16H,2,5,14H2,1H3;1H/t9-;/m0./s1
InChIKeyOKGWENQKXHLCGE-FVGYRXGTSA-N
MW403.50 g/mol
LogP3.29
Rot. Bonds4

About ethyl (3S)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate;hydrochloride

ethyl (3S)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate;hydrochloride (PubChem CID 171219544) has the molecular formula C11H14Br2ClNO3 and a molecular weight of 403.50 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate;hydrochloride
PubChem CID171219544
Molecular FormulaC11H14Br2ClNO3
Molecular Weight403.50 g/mol
Exact Mass400.90
IUPAC Nameethyl (3S)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@H](N)c1cc(Br)c(O)c(Br)c1.Cl
InChIInChI=1S/C11H13Br2NO3.ClH/c1-2-17-10(15)5-9(14)6-3-7(12)11(16)8(13)4-6;/h3-4,9,16H,2,5,14H2,1H3;1H/t9-;/m0./s1
InChIKeyOKGWENQKXHLCGE-FVGYRXGTSA-N
XLogP3.29
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate
CID 171200015
ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate;hydrochloride
CID 171221735
ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate
CID 78974740
ethyl 3-amino-3-(3-bromophenyl)propanoate;hydrochloride
CID 130177192
ethyl (3S)-3-amino-3-(3,4,5-trifluorophenyl)propanoate
CID 78924028
ethyl (3S)-3-amino-3-(2,5-dibromophenyl)propanoate;hydrochloride
CID 171235056
ethyl (3R)-3-amino-3-(2,5-dibromophenyl)propanoate;hydrochloride
CID 171215423
ethyl (3S)-3-amino-3-(2-bromo-5-methoxyphenyl)propanoate;hydrochloride
CID 171224445
4-[(1S)-1-aminopentyl]-2,6-dibromophenol;hydrochloride
CID 171219518
ethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)propanoate;hydrochloride
CID 171219035
ethyl 3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate
CID 130177157
4-[(1R)-1-aminohexyl]-2,6-dibromophenol;hydrochloride
CID 171199992

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate;hydrochloride (CID 171219544) is ethyl (3S)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate;hydrochloride is CCOC(=O)C[C@H](N)c1cc(Br)c(O)c(Br)c1.Cl.
What is the InChIKey of ethyl (3S)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate;hydrochloride?
The InChIKey is OKGWENQKXHLCGE-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H13Br2NO3.ClH/c1-2-17-10(15)5-9(14)6-3-7(12)11(16)8(13)4-6;/h3-4,9,16H,2,5,14H2,1H3;1H/t9-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate;hydrochloride?
ethyl (3S)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate;hydrochloride has a molecular weight of 403.50 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate;hydrochloride is sourced from PubChem (CID 171219544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).