3-amino-3-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)propanoic acid

C11H14BrNO4 — CID 117488985

IUPAC3-amino-3-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)propanoic acid
SMILESCOc1c(Br)cc(C)c(C(N)CC(=O)O)c1O
InChIInChI=1S/C11H14BrNO4/c1-5-3-6(12)11(17-2)10(16)9(5)7(13)4-8(14)15/h3,7,16H,4,13H2,1-2H3,(H,14,15)
InChIKeyNAPPJWRTVRDIOP-UHFFFAOYSA-N
MW304.14 g/mol
LogP1.95
Rot. Bonds4

About 3-amino-3-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)propanoic acid

3-amino-3-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)propanoic acid (PubChem CID 117488985) has the molecular formula C11H14BrNO4 and a molecular weight of 304.14 g/mol. Its IUPAC name is 3-amino-3-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)propanoic acid
PubChem CID117488985
Molecular FormulaC11H14BrNO4
Molecular Weight304.14 g/mol
Exact Mass303.01
IUPAC Name3-amino-3-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)propanoic acid
SMILESCOc1c(Br)cc(C)c(C(N)CC(=O)O)c1O
InChIInChI=1S/C11H14BrNO4/c1-5-3-6(12)11(17-2)10(16)9(5)7(13)4-8(14)15/h3,7,16H,4,13H2,1-2H3,(H,14,15)
InChIKeyNAPPJWRTVRDIOP-UHFFFAOYSA-N
XLogP1.95
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 51.95
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

3-amino-3-(5-bromo-3-hydroxy-2-methoxy-6-methylphenyl)propanoic acid
CID 117488976
methyl 2-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)-2-hydroxyacetate
CID 117490298
3-amino-3-(3-hydroxy-2-methoxy-4,5-dimethylphenyl)propanoic acid
CID 117350564
3-amino-3-(2-chloro-3-hydroxy-4-methoxy-6-methylphenyl)propanoic acid
CID 117403338
3-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid
CID 117494617
3-amino-3-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid
CID 117437002
2-amino-2-(4-bromo-2,3-dimethoxy-6-methylphenyl)acetic acid
CID 117488957
3-amino-3-(3,5-difluoro-2,6-dimethoxyphenyl)propanoic acid
CID 117406579
4-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)butanoic acid
CID 117488062
3-amino-3-(3-tert-butyl-2-methoxy-6-methylphenyl)propanoic acid
CID 117417739
3-amino-3-(5-chloro-2,3-dimethoxy-6-methylphenyl)propanoic acid
CID 117437001
3-amino-3-[3-(difluoromethyl)-2-methoxy-6-methylphenyl]propanoic acid
CID 117401245

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)propanoic acid (CID 117488985) is 3-amino-3-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)propanoic acid is COc1c(Br)cc(C)c(C(N)CC(=O)O)c1O.
What is the InChIKey of 3-amino-3-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)propanoic acid?
The InChIKey is NAPPJWRTVRDIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4/c1-5-3-6(12)11(17-2)10(16)9(5)7(13)4-8(14)15/h3,7,16H,4,13H2,1-2H3,(H,14,15).
What are the key properties of 3-amino-3-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)propanoic acid?
3-amino-3-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)propanoic acid has a molecular weight of 304.14 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)propanoic acid is sourced from PubChem (CID 117488985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).