methyl 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoate

C10H12BrNO3 — CID 86137905

IUPACmethyl 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoate
SMILESCOC(=O)C(N)Cc1ccc(O)c(Br)c1
InChIInChI=1S/C10H12BrNO3/c1-15-10(14)8(12)5-6-2-3-9(13)7(11)4-6/h2-4,8,13H,5,12H2,1H3
InChIKeyYASKITBJKZQCGF-UHFFFAOYSA-N
MW274.11 g/mol
LogP1.20
Rot. Bonds3

About methyl 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoate

methyl 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoate (PubChem CID 86137905) has the molecular formula C10H12BrNO3 and a molecular weight of 274.11 g/mol. Its IUPAC name is methyl 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoate
PubChem CID86137905
Molecular FormulaC10H12BrNO3
Molecular Weight274.11 g/mol
Exact Mass273.00
IUPAC Namemethyl 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoate
SMILESCOC(=O)C(N)Cc1ccc(O)c(Br)c1
InChIInChI=1S/C10H12BrNO3/c1-15-10(14)8(12)5-6-2-3-9(13)7(11)4-6/h2-4,8,13H,5,12H2,1H3
InChIKeyYASKITBJKZQCGF-UHFFFAOYSA-N
XLogP1.20
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.11
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
CID 68768500
methyl 2-amino-3-(3-amino-4-hydroxyphenyl)propanoate
CID 86019498
methyl (2S)-2-amino-3-(3-bromo-4-chlorophenyl)propanoate;hydrochloride
CID 68768672
methyl 2-amino-3-(4-hydroxy-3-iodophenyl)propanoate;hydrochloride
CID 19873283
methyl 2-[1-[[(2S)-2-amino-3-(3-bromo-4-hydroxyphenyl)propanoyl]amino]cyclopropyl]propanoate
CID 146148485
methyl 2-amino-3-(4-fluoro-3-hydroxyphenyl)propanoate
CID 77391788
methyl (2S)-2-amino-3-(3-cyano-4-hydroxyphenyl)propanoate
CID 171238526
methyl (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)propanoate;hydrochloride
CID 11545546
methyl (2S)-2-amino-3-[4-hydroxy-3-(trideuteriomethoxy)phenyl]propanoate
CID 71750297
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
methyl (2R)-2-amino-3-(3,4-dimethylphenyl)propanoate
CID 145416225
methyl (2S)-2-amino-3-[3-bromo-4-[(2,2,2-trifluoroacetyl)amino]phenyl]propanoate
CID 11523545

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoate?
The IUPAC name of methyl 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoate (CID 86137905) is methyl 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoate is COC(=O)C(N)Cc1ccc(O)c(Br)c1.
What is the InChIKey of methyl 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoate?
The InChIKey is YASKITBJKZQCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3/c1-15-10(14)8(12)5-6-2-3-9(13)7(11)4-6/h2-4,8,13H,5,12H2,1H3.
What are the key properties of methyl 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoate?
methyl 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoate has a molecular weight of 274.11 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 86137905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).