4-amino-4-(4-bromo-2-hydroxy-5-methoxyphenyl)butanoic acid

C11H14BrNO4 — CID 117488968

IUPAC4-amino-4-(4-bromo-2-hydroxy-5-methoxyphenyl)butanoic acid
SMILESCOc1cc(C(N)CCC(=O)O)c(O)cc1Br
InChIInChI=1S/C11H14BrNO4/c1-17-10-4-6(9(14)5-7(10)12)8(13)2-3-11(15)16/h4-5,8,14H,2-3,13H2,1H3,(H,15,16)
InChIKeyVAEIQURGOVCEQT-UHFFFAOYSA-N
MW304.14 g/mol
LogP2.03
Rot. Bonds5

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

4-amino-4-(4-bromo-2-hydroxy-5-methoxyphenyl)butanoic acid (PubChem CID 117488968) has the molecular formula C11H14BrNO4 and a molecular weight of 304.14 g/mol. Its IUPAC name is 4-amino-4-(4-bromo-2-hydroxy-5-methoxyphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(4-bromo-2-hydroxy-5-methoxyphenyl)butanoic acid
PubChem CID117488968
Molecular FormulaC11H14BrNO4
Molecular Weight304.14 g/mol
Exact Mass303.01
IUPAC Name4-amino-4-(4-bromo-2-hydroxy-5-methoxyphenyl)butanoic acid
SMILESCOc1cc(C(N)CCC(=O)O)c(O)cc1Br
InChIInChI=1S/C11H14BrNO4/c1-17-10-4-6(9(14)5-7(10)12)8(13)2-3-11(15)16/h4-5,8,14H,2-3,13H2,1H3,(H,15,16)
InChIKeyVAEIQURGOVCEQT-UHFFFAOYSA-N
XLogP2.03
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-amino-4-(4-chloro-2-hydroxy-5-methoxyphenyl)butanoic acid
CID 117403327
4-amino-4-(2-chloro-4-hydroxy-5-methoxyphenyl)butanoic acid
CID 117403332
4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid
CID 115005610
4-amino-4-(4-chloro-2,5-dimethoxyphenyl)butanoic acid
CID 117436981
4-amino-4-[2-(difluoromethyl)-4,5-dimethoxyphenyl]butanoic acid
CID 117467139
4-amino-4-(4-fluoro-2,5-dimethoxyphenyl)butanoic acid
CID 117395965
4-amino-4-(4-tert-butyl-5-hydroxy-2-methoxyphenyl)butanoic acid
CID 117451566
methyl 6-amino-6-(4-bromo-2,5-dimethoxyphenyl)hexanoate
CID 105056901
2-(1-aminoethyl)-5-bromo-4-methoxyphenol
CID 84705553
4-amino-4-(4,5-dimethoxy-2,3-dimethylphenyl)butanoic acid
CID 117421706
4-amino-4-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanoic acid
CID 117467143
4-amino-4-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)butanoic acid
CID 117485873

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(4-bromo-2-hydroxy-5-methoxyphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(4-bromo-2-hydroxy-5-methoxyphenyl)butanoic acid (CID 117488968) is 4-amino-4-(4-bromo-2-hydroxy-5-methoxyphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(4-bromo-2-hydroxy-5-methoxyphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(4-bromo-2-hydroxy-5-methoxyphenyl)butanoic acid is COc1cc(C(N)CCC(=O)O)c(O)cc1Br.
What is the InChIKey of 4-amino-4-(4-bromo-2-hydroxy-5-methoxyphenyl)butanoic acid?
The InChIKey is VAEIQURGOVCEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4/c1-17-10-4-6(9(14)5-7(10)12)8(13)2-3-11(15)16/h4-5,8,14H,2-3,13H2,1H3,(H,15,16).
What are the key properties of 4-amino-4-(4-bromo-2-hydroxy-5-methoxyphenyl)butanoic acid?
4-amino-4-(4-bromo-2-hydroxy-5-methoxyphenyl)butanoic acid has a molecular weight of 304.14 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(4-bromo-2-hydroxy-5-methoxyphenyl)butanoic acid is sourced from PubChem (CID 117488968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).