3-amino-2-(2-bromo-5-hydroxy-4-methoxyphenyl)propanoic acid

C10H12BrNO4 — CID 117468195

IUPAC3-amino-2-(2-bromo-5-hydroxy-4-methoxyphenyl)propanoic acid
SMILESCOc1cc(Br)c(C(CN)C(=O)O)cc1O
InChIInChI=1S/C10H12BrNO4/c1-16-9-3-7(11)5(2-8(9)13)6(4-12)10(14)15/h2-3,6,13H,4,12H2,1H3,(H,14,15)
InChIKeyCFCDFSRRTCXGHX-UHFFFAOYSA-N
MW290.11 g/mol
LogP1.29
Rot. Bonds4

About 3-amino-2-(2-bromo-5-hydroxy-4-methoxyphenyl)propanoic acid

3-amino-2-(2-bromo-5-hydroxy-4-methoxyphenyl)propanoic acid (PubChem CID 117468195) has the molecular formula C10H12BrNO4 and a molecular weight of 290.11 g/mol. Its IUPAC name is 3-amino-2-(2-bromo-5-hydroxy-4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(2-bromo-5-hydroxy-4-methoxyphenyl)propanoic acid
PubChem CID117468195
Molecular FormulaC10H12BrNO4
Molecular Weight290.11 g/mol
Exact Mass288.99
IUPAC Name3-amino-2-(2-bromo-5-hydroxy-4-methoxyphenyl)propanoic acid
SMILESCOc1cc(Br)c(C(CN)C(=O)O)cc1O
InChIInChI=1S/C10H12BrNO4/c1-16-9-3-7(11)5(2-8(9)13)6(4-12)10(14)15/h2-3,6,13H,4,12H2,1H3,(H,14,15)
InChIKeyCFCDFSRRTCXGHX-UHFFFAOYSA-N
XLogP1.29
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.11
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-(2-bromo-5-hydroxy-4-methoxyphenyl)propane-1,2-diol
CID 170829323
5-(2-amino-1-carboxyethyl)-2,4-dimethoxybenzoic acid
CID 117426058
3-amino-2-(5-bromo-3-fluoro-4-hydroxy-2-methoxyphenyl)propanoic acid
CID 117492875
3-amino-2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)propanoic acid
CID 117426862
2-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-fluoroacetic acid
CID 105426098
3-(2-amino-1-carboxyethyl)-4-hydroxy-5-methoxybenzoic acid
CID 117390534
3-amino-2-(3-bromo-4-methoxy-2-methylphenyl)propanoic acid
CID 84814181
3-amino-2-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 22339835
3-amino-2-(3-bromo-4-ethyl-5-methoxyphenyl)propanoic acid
CID 117486261
3-amino-2-(5-bromo-3-fluoro-2-methoxyphenyl)propanoic acid
CID 117471394
3-amino-2-[2,4-dimethoxy-5-(methoxymethyl)phenyl]propanoic acid
CID 117426345
3-amino-2-(3-methoxy-2-methylphenyl)propanoic acid
CID 115005834

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2-bromo-5-hydroxy-4-methoxyphenyl)propanoic acid?
The IUPAC name of 3-amino-2-(2-bromo-5-hydroxy-4-methoxyphenyl)propanoic acid (CID 117468195) is 3-amino-2-(2-bromo-5-hydroxy-4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-amino-2-(2-bromo-5-hydroxy-4-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-amino-2-(2-bromo-5-hydroxy-4-methoxyphenyl)propanoic acid is COc1cc(Br)c(C(CN)C(=O)O)cc1O.
What is the InChIKey of 3-amino-2-(2-bromo-5-hydroxy-4-methoxyphenyl)propanoic acid?
The InChIKey is CFCDFSRRTCXGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO4/c1-16-9-3-7(11)5(2-8(9)13)6(4-12)10(14)15/h2-3,6,13H,4,12H2,1H3,(H,14,15).
What are the key properties of 3-amino-2-(2-bromo-5-hydroxy-4-methoxyphenyl)propanoic acid?
3-amino-2-(2-bromo-5-hydroxy-4-methoxyphenyl)propanoic acid has a molecular weight of 290.11 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2-bromo-5-hydroxy-4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 117468195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).