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

C10H12BrNO3 — CID 170883663

IUPACmethyl 2-amino-3-(3-bromo-2-hydroxyphenyl)propanoate
SMILESCOC(=O)C(N)Cc1cccc(Br)c1O
InChIInChI=1S/C10H12BrNO3/c1-15-10(14)8(12)5-6-3-2-4-7(11)9(6)13/h2-4,8,13H,5,12H2,1H3
InChIKeyKDPOHTZCIUMVPS-UHFFFAOYSA-N
MW274.11 g/mol
LogP1.20
Rot. Bonds3

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

methyl 2-amino-3-(3-bromo-2-hydroxyphenyl)propanoate (PubChem CID 170883663) has the molecular formula C10H12BrNO3 and a molecular weight of 274.11 g/mol. Its IUPAC name is methyl 2-amino-3-(3-bromo-2-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(3-bromo-2-hydroxyphenyl)propanoate
PubChem CID170883663
Molecular FormulaC10H12BrNO3
Molecular Weight274.11 g/mol
Exact Mass273.00
IUPAC Namemethyl 2-amino-3-(3-bromo-2-hydroxyphenyl)propanoate
SMILESCOC(=O)C(N)Cc1cccc(Br)c1O
InChIInChI=1S/C10H12BrNO3/c1-15-10(14)8(12)5-6-3-2-4-7(11)9(6)13/h2-4,8,13H,5,12H2,1H3
InChIKeyKDPOHTZCIUMVPS-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-(2-methoxyphenyl)propanoate
CID 10703616
methyl (2S)-2-amino-3-naphthalen-1-ylpropanoate
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methyl (2S)-2-amino-3-(2-iodophenyl)propanoate
CID 20706036
methyl (2S)-2-amino-3-(2-fluoro-3-methylphenyl)propanoate
CID 171238438
methyl 2-amino-3-(3,5-dibromo-4-fluoro-2-hydroxyphenyl)propanoate
CID 170884170
methyl 2-amino-2-(3-bromo-2-hydroxyphenyl)acetate
CID 130059952
methyl 2-amino-3-(5-bromo-4-fluoro-2-hydroxyphenyl)propanoate
CID 170884169
methyl (2R)-2-amino-3-[2-(cyclopropylmethyl)phenyl]propanoate
CID 143152114
methyl 3-(3-bromo-2-hydroxyphenyl)propanoate
CID 150268670
methyl 2-[(2R)-2-amino-3-methoxy-3-oxopropyl]benzoate
CID 151281011
methyl 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate
CID 171238353
methyl (2S)-2-amino-3-[2-(2-ethylphenyl)phenyl]propanoate
CID 90931571

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(3-bromo-2-hydroxyphenyl)propanoate?
The IUPAC name of methyl 2-amino-3-(3-bromo-2-hydroxyphenyl)propanoate (CID 170883663) is methyl 2-amino-3-(3-bromo-2-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl 2-amino-3-(3-bromo-2-hydroxyphenyl)propanoate?
The canonical SMILES for methyl 2-amino-3-(3-bromo-2-hydroxyphenyl)propanoate is COC(=O)C(N)Cc1cccc(Br)c1O.
What is the InChIKey of methyl 2-amino-3-(3-bromo-2-hydroxyphenyl)propanoate?
The InChIKey is KDPOHTZCIUMVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3/c1-15-10(14)8(12)5-6-3-2-4-7(11)9(6)13/h2-4,8,13H,5,12H2,1H3.
What are the key properties of methyl 2-amino-3-(3-bromo-2-hydroxyphenyl)propanoate?
methyl 2-amino-3-(3-bromo-2-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-2-hydroxyphenyl)propanoate is sourced from PubChem (CID 170883663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).