3-amino-2-[2-bromo-3-(2-methylprop-2-enoxy)phenyl]propanoic acid

C13H16BrNO3 — CID 117499236

IUPAC3-amino-2-[2-bromo-3-(2-methylprop-2-enoxy)phenyl]propanoic acid
SMILESC=C(C)COc1cccc(C(CN)C(=O)O)c1Br
InChIInChI=1S/C13H16BrNO3/c1-8(2)7-18-11-5-3-4-9(12(11)14)10(6-15)13(16)17/h3-5,10H,1,6-7,15H2,2H3,(H,16,17)
InChIKeyQQDLWOBRCZHJIB-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.53
Rot. Bonds6

About 3-amino-2-[2-bromo-3-(2-methylprop-2-enoxy)phenyl]propanoic acid

3-amino-2-[2-bromo-3-(2-methylprop-2-enoxy)phenyl]propanoic acid (PubChem CID 117499236) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 3-amino-2-[2-bromo-3-(2-methylprop-2-enoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[2-bromo-3-(2-methylprop-2-enoxy)phenyl]propanoic acid
PubChem CID117499236
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name3-amino-2-[2-bromo-3-(2-methylprop-2-enoxy)phenyl]propanoic acid
SMILESC=C(C)COc1cccc(C(CN)C(=O)O)c1Br
InChIInChI=1S/C13H16BrNO3/c1-8(2)7-18-11-5-3-4-9(12(11)14)10(6-15)13(16)17/h3-5,10H,1,6-7,15H2,2H3,(H,16,17)
InChIKeyQQDLWOBRCZHJIB-UHFFFAOYSA-N
XLogP2.53
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-[2-chloro-3-(2-methylprop-2-enoxy)phenyl]acetic acid
CID 117392247
3-amino-2-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 22339835
3-amino-2-(3-methoxy-2-methylphenyl)propanoic acid
CID 115005834
O-[[2-bromo-3-(2-methylprop-2-enoxy)phenyl]methyl]hydroxylamine
CID 117432628
2-(2-acetamido-3-methoxyphenyl)-3-aminopropanoic acid
CID 117383613
1-[2-bromo-3-(2-methylprop-2-enoxy)phenyl]cyclopropan-1-amine
CID 84812289
1,2-bis(2-methylprop-2-enoxy)benzene
CID 10878622
1-[[2-bromo-3-(2-methylprop-2-enoxy)phenyl]methyl]cyclopropan-1-amine
CID 117477336
(1S)-1-[2-(2-methylprop-2-enoxy)phenyl]propan-1-amine
CID 78933036
(1R)-1-[2-(2-methylprop-2-enoxy)phenyl]propan-1-amine
CID 63366086
3-amino-2-(3-bromo-4-methoxy-2-methylphenyl)propanoic acid
CID 84814181
3-amino-2-[3-(difluoromethyl)-2-methoxyphenyl]propanoic acid
CID 117364253

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[2-bromo-3-(2-methylprop-2-enoxy)phenyl]propanoic acid?
The IUPAC name of 3-amino-2-[2-bromo-3-(2-methylprop-2-enoxy)phenyl]propanoic acid (CID 117499236) is 3-amino-2-[2-bromo-3-(2-methylprop-2-enoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-2-[2-bromo-3-(2-methylprop-2-enoxy)phenyl]propanoic acid?
The canonical SMILES for 3-amino-2-[2-bromo-3-(2-methylprop-2-enoxy)phenyl]propanoic acid is C=C(C)COc1cccc(C(CN)C(=O)O)c1Br.
What is the InChIKey of 3-amino-2-[2-bromo-3-(2-methylprop-2-enoxy)phenyl]propanoic acid?
The InChIKey is QQDLWOBRCZHJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-8(2)7-18-11-5-3-4-9(12(11)14)10(6-15)13(16)17/h3-5,10H,1,6-7,15H2,2H3,(H,16,17).
What are the key properties of 3-amino-2-[2-bromo-3-(2-methylprop-2-enoxy)phenyl]propanoic acid?
3-amino-2-[2-bromo-3-(2-methylprop-2-enoxy)phenyl]propanoic acid has a molecular weight of 314.18 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[2-bromo-3-(2-methylprop-2-enoxy)phenyl]propanoic acid is sourced from PubChem (CID 117499236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).