2-amino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propanoic acid

C13H18BrNO3 — CID 116928722

IUPAC2-amino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propanoic acid
SMILESCOc1c(C)c(C)c(Br)c(C)c1CC(N)C(=O)O
InChIInChI=1S/C13H18BrNO3/c1-6-7(2)12(18-4)9(8(3)11(6)14)5-10(15)13(16)17/h10H,5,15H2,1-4H3,(H,16,17)
InChIKeyQNLDFXOFBMSDAF-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.34
Rot. Bonds4

About 2-amino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propanoic acid

2-amino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propanoic acid (PubChem CID 116928722) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 2-amino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propanoic acid
PubChem CID116928722
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Name2-amino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propanoic acid
SMILESCOc1c(C)c(C)c(Br)c(C)c1CC(N)C(=O)O
InChIInChI=1S/C13H18BrNO3/c1-6-7(2)12(18-4)9(8(3)11(6)14)5-10(15)13(16)17/h10H,5,15H2,1-4H3,(H,16,17)
InChIKeyQNLDFXOFBMSDAF-UHFFFAOYSA-N
XLogP2.34
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propan-1-ol
CID 116859290
2-amino-3-(3-bromo-4-methoxy-5-methylphenyl)propanoic acid
CID 117464888
4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-2-one
CID 116927740
2-amino-3-(3-bromo-4-hydroxy-2,6-dimethylphenyl)propanoic acid
CID 117464878
2-amino-3-(3,4-dimethoxy-2,5-dimethylphenyl)propanoic acid
CID 117385942
1-(5-bromo-2,3-dimethoxy-4,6-dimethylphenyl)propan-2-amine
CID 117486813
2-amino-3-(2-carbamoyl-5,6-difluoro-4-methoxy-3-methylphenyl)propanoic acid
CID 178095812
2-amino-3-(4,5-dimethoxy-2,3-dimethylphenyl)propanoic acid
CID 117385929
2-amino-3-(3-bromo-2-methoxy-5-methylphenyl)propanoic acid
CID 115004637
2-amino-3-(6-bromo-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 117468151
1-bromo-4-methoxy-3-(methoxymethyl)-2,5,6-trimethylbenzene
CID 116932278
2-amino-3-(2-ethoxycarbonyl-4,6-difluoro-5-methoxy-3-methylphenyl)propanoic acid
CID 178095951

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propanoic acid (CID 116928722) is 2-amino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propanoic acid is COc1c(C)c(C)c(Br)c(C)c1CC(N)C(=O)O.
What is the InChIKey of 2-amino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propanoic acid?
The InChIKey is QNLDFXOFBMSDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-6-7(2)12(18-4)9(8(3)11(6)14)5-10(15)13(16)17/h10H,5,15H2,1-4H3,(H,16,17).
What are the key properties of 2-amino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propanoic acid?
2-amino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propanoic acid has a molecular weight of 316.20 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propanoic acid is sourced from PubChem (CID 116928722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).