(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(dimethylamino)propanoic acid

C11H13Br2NO3 — CID 67294405

IUPAC(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(dimethylamino)propanoic acid
SMILESCN(C)[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O
InChIInChI=1S/C11H13Br2NO3/c1-14(2)9(11(16)17)5-6-3-7(12)10(15)8(13)4-6/h3-4,9,15H,5H2,1-2H3,(H,16,17)/t9-/m1/s1
InChIKeyHHHLQEJYGAMPEL-SECBINFHSA-N
MW367.04 g/mol
LogP2.47
Rot. Bonds4

About (2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(dimethylamino)propanoic acid

(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(dimethylamino)propanoic acid (PubChem CID 67294405) has the molecular formula C11H13Br2NO3 and a molecular weight of 367.04 g/mol. Its IUPAC name is (2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(dimethylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(dimethylamino)propanoic acid
PubChem CID67294405
Molecular FormulaC11H13Br2NO3
Molecular Weight367.04 g/mol
Exact Mass364.93
IUPAC Name(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(dimethylamino)propanoic acid
SMILESCN(C)[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O
InChIInChI=1S/C11H13Br2NO3/c1-14(2)9(11(16)17)5-6-3-7(12)10(15)8(13)4-6/h3-4,9,15H,5H2,1-2H3,(H,16,17)/t9-/m1/s1
InChIKeyHHHLQEJYGAMPEL-SECBINFHSA-N
XLogP2.47
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.04
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropanoic acid
CID 142778160
[1-carboxy-2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-trimethylazanium
CID 23427668
2-[1-carboxy-2-(3,5-dibromo-4-hydroxyphenyl)ethoxy]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid
CID 142776546
(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]propanoic acid
CID 18728967
2-(dimethylamino)-3-(3-methylphenyl)propanoic acid
CID 59981449
3-(3-bromo-5-formyl-4-hydroxyphenyl)-2-methylpropanoic acid
CID 87741890
2-amino-3-(3-bromo-5-ethyl-2-hydroxyphenyl)propanoic acid
CID 117464879
(2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanal
CID 91554776
2,6-dibromo-4-[[2-(dimethylamino)propylamino]methyl]phenol
CID 107740697
2,6-dibromo-4-[[butan-2-yl(methyl)amino]methyl]phenol
CID 107740214
2-(diethylamino)-3-(3,5-dimethylphenyl)propanoic acid
CID 83969909
(2S)-2-amino-3-(3-bromo-4-hydroxy-5-nitrophenyl)propanoic acid
CID 170692685

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(dimethylamino)propanoic acid?
The IUPAC name of (2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(dimethylamino)propanoic acid (CID 67294405) is (2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(dimethylamino)propanoic acid.
What is the SMILES notation for (2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(dimethylamino)propanoic acid?
The canonical SMILES for (2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(dimethylamino)propanoic acid is CN(C)[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O.
What is the InChIKey of (2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(dimethylamino)propanoic acid?
The InChIKey is HHHLQEJYGAMPEL-SECBINFHSA-N. The full InChI is InChI=1S/C11H13Br2NO3/c1-14(2)9(11(16)17)5-6-3-7(12)10(15)8(13)4-6/h3-4,9,15H,5H2,1-2H3,(H,16,17)/t9-/m1/s1.
What are the key properties of (2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(dimethylamino)propanoic acid?
(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(dimethylamino)propanoic acid has a molecular weight of 367.04 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(dimethylamino)propanoic acid is sourced from PubChem (CID 67294405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).