ethyl 2-amino-3-(3-bromo-5-methylphenyl)propanoate

C12H16BrNO2 — CID 5109385

IUPACethyl 2-amino-3-(3-bromo-5-methylphenyl)propanoate
SMILESCCOC(=O)C(N)Cc1cc(C)cc(Br)c1
InChIInChI=1S/C12H16BrNO2/c1-3-16-12(15)11(14)7-9-4-8(2)5-10(13)6-9/h4-6,11H,3,7,14H2,1-2H3
InChIKeyWTEKRTGXVNGWLS-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.19
Rot. Bonds4

About ethyl 2-amino-3-(3-bromo-5-methylphenyl)propanoate

ethyl 2-amino-3-(3-bromo-5-methylphenyl)propanoate (PubChem CID 5109385) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is ethyl 2-amino-3-(3-bromo-5-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(3-bromo-5-methylphenyl)propanoate
PubChem CID5109385
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Nameethyl 2-amino-3-(3-bromo-5-methylphenyl)propanoate
SMILESCCOC(=O)C(N)Cc1cc(C)cc(Br)c1
InChIInChI=1S/C12H16BrNO2/c1-3-16-12(15)11(14)7-9-4-8(2)5-10(13)6-9/h4-6,11H,3,7,14H2,1-2H3
InChIKeyWTEKRTGXVNGWLS-UHFFFAOYSA-N
XLogP2.19
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 2-amino-3-(3-bromo-5-methylphenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 3-phenyl-DL-alaninate
CID 102688
3-Bromo-L-phenylalanine
CID 2762259
Phenylalanine ethyl ester
CID 76506
Phenylalanine, ethyl ester, hydrochloride (1:1)
CID 11333687
Methyl 2-amino-2-(3-bromophenyl)acetate hydrochloride
CID 45158999
Ethyl L-phenylalaninate hydrochloride
CID 165085
2-Amino-3-(3-bromophenyl)propanoic acid hydrochloride
CID 15926058
2-Amino-3-(3-bromophenyl)propanoic acid
CID 554078
Hexyl 2-amino-3-phenylpropanoate
CID 5276849
(S)-Methyl 2-amino-3-(4-bromophenyl)propanoate hydrochloride
CID 24720902
methyl (2R)-2-amino-2-(3-bromophenyl)acetate
CID 33679252
Methyl 3-amino-3-(3-bromophenyl)propanoate hydrochloride
CID 45792194

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(3-bromo-5-methylphenyl)propanoate?
The IUPAC name of ethyl 2-amino-3-(3-bromo-5-methylphenyl)propanoate (CID 5109385) is ethyl 2-amino-3-(3-bromo-5-methylphenyl)propanoate.
What is the SMILES notation for ethyl 2-amino-3-(3-bromo-5-methylphenyl)propanoate?
The canonical SMILES for ethyl 2-amino-3-(3-bromo-5-methylphenyl)propanoate is CCOC(=O)C(N)Cc1cc(C)cc(Br)c1.
What is the InChIKey of ethyl 2-amino-3-(3-bromo-5-methylphenyl)propanoate?
The InChIKey is WTEKRTGXVNGWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-3-16-12(15)11(14)7-9-4-8(2)5-10(13)6-9/h4-6,11H,3,7,14H2,1-2H3.
What are the key properties of ethyl 2-amino-3-(3-bromo-5-methylphenyl)propanoate?
ethyl 2-amino-3-(3-bromo-5-methylphenyl)propanoate has a molecular weight of 286.17 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(3-bromo-5-methylphenyl)propanoate is sourced from PubChem (CID 5109385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).