ethyl 2-amino-3-(3-bromo-4-methylphenyl)-3-hydroxypropanoate

C12H16BrNO3 — CID 105405910

IUPACethyl 2-amino-3-(3-bromo-4-methylphenyl)-3-hydroxypropanoate
SMILESCCOC(=O)C(N)C(O)c1ccc(C)c(Br)c1
InChIInChI=1S/C12H16BrNO3/c1-3-17-12(16)10(14)11(15)8-5-4-7(2)9(13)6-8/h4-6,10-11,15H,3,14H2,1-2H3
InChIKeyGBUZWBNHFCEGQB-UHFFFAOYSA-N
MW302.17 g/mol
LogP1.68
Rot. Bonds4

About ethyl 2-amino-3-(3-bromo-4-methylphenyl)-3-hydroxypropanoate

ethyl 2-amino-3-(3-bromo-4-methylphenyl)-3-hydroxypropanoate (PubChem CID 105405910) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is ethyl 2-amino-3-(3-bromo-4-methylphenyl)-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(3-bromo-4-methylphenyl)-3-hydroxypropanoate
PubChem CID105405910
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Nameethyl 2-amino-3-(3-bromo-4-methylphenyl)-3-hydroxypropanoate
SMILESCCOC(=O)C(N)C(O)c1ccc(C)c(Br)c1
InChIInChI=1S/C12H16BrNO3/c1-3-17-12(16)10(14)11(15)8-5-4-7(2)9(13)6-8/h4-6,10-11,15H,3,14H2,1-2H3
InChIKeyGBUZWBNHFCEGQB-UHFFFAOYSA-N
XLogP1.68
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-amino-2-(3-bromo-4-methylphenyl)acetate
CID 105401879
ethyl (2R,3R)-2-amino-3-(6-bromo-3-pyridinyl)-3-hydroxypropanoate
CID 125456263
ethyl (2R,3R)-2-amino-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate
CID 10957417
ethyl (2R,3S)-2-amino-3-(6-bromo-3-pyridinyl)-3-hydroxypropanoate
CID 125456251
ethyl (2R,3S)-2-amino-3-hydroxy-3-phenylpropanoate
CID 759476
ethyl 2-amino-3-(4-chloro-3-fluorophenyl)-3-hydroxypropanoate
CID 66207155
ethyl (2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 166438818
ethyl 2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 12748096
ethyl 3-(3-bromo-4-methoxyphenyl)-2-fluoro-3-hydroxypropanoate
CID 79366831
ethyl 3-(4-bromo-3-methoxyphenyl)-2,3-dihydroxypropanoate
CID 171867216
1-(3-bromo-4-methylphenyl)butan-1-ol
CID 112694547
methyl (3S)-3-amino-3-(3-bromo-4-methylphenyl)propanoate
CID 103694355

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(3-bromo-4-methylphenyl)-3-hydroxypropanoate?
The IUPAC name of ethyl 2-amino-3-(3-bromo-4-methylphenyl)-3-hydroxypropanoate (CID 105405910) is ethyl 2-amino-3-(3-bromo-4-methylphenyl)-3-hydroxypropanoate.
What is the SMILES notation for ethyl 2-amino-3-(3-bromo-4-methylphenyl)-3-hydroxypropanoate?
The canonical SMILES for ethyl 2-amino-3-(3-bromo-4-methylphenyl)-3-hydroxypropanoate is CCOC(=O)C(N)C(O)c1ccc(C)c(Br)c1.
What is the InChIKey of ethyl 2-amino-3-(3-bromo-4-methylphenyl)-3-hydroxypropanoate?
The InChIKey is GBUZWBNHFCEGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-3-17-12(16)10(14)11(15)8-5-4-7(2)9(13)6-8/h4-6,10-11,15H,3,14H2,1-2H3.
What are the key properties of ethyl 2-amino-3-(3-bromo-4-methylphenyl)-3-hydroxypropanoate?
ethyl 2-amino-3-(3-bromo-4-methylphenyl)-3-hydroxypropanoate has a molecular weight of 302.17 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(3-bromo-4-methylphenyl)-3-hydroxypropanoate is sourced from PubChem (CID 105405910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).