(2S)-4-(2-bromo-3-hydroxyphenyl)-2-hydroxy-4-oxobutanoic acid

C10H9BrO5 — CID 134812639

IUPAC(2S)-4-(2-bromo-3-hydroxyphenyl)-2-hydroxy-4-oxobutanoic acid
SMILESO=C(C[C@H](O)C(=O)O)c1cccc(O)c1Br
InChIInChI=1S/C10H9BrO5/c11-9-5(2-1-3-6(9)12)7(13)4-8(14)10(15)16/h1-3,8,12,14H,4H2,(H,15,16)/t8-/m0/s1
InChIKeyPEUXFUJLAAOYII-QMMMGPOBSA-N
MW289.08 g/mol
LogP1.17
Rot. Bonds4

About (2S)-4-(2-bromo-3-hydroxyphenyl)-2-hydroxy-4-oxobutanoic acid

(2S)-4-(2-bromo-3-hydroxyphenyl)-2-hydroxy-4-oxobutanoic acid (PubChem CID 134812639) has the molecular formula C10H9BrO5 and a molecular weight of 289.08 g/mol. Its IUPAC name is (2S)-4-(2-bromo-3-hydroxyphenyl)-2-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-(2-bromo-3-hydroxyphenyl)-2-hydroxy-4-oxobutanoic acid
PubChem CID134812639
Molecular FormulaC10H9BrO5
Molecular Weight289.08 g/mol
Exact Mass287.96
IUPAC Name(2S)-4-(2-bromo-3-hydroxyphenyl)-2-hydroxy-4-oxobutanoic acid
SMILESO=C(C[C@H](O)C(=O)O)c1cccc(O)c1Br
InChIInChI=1S/C10H9BrO5/c11-9-5(2-1-3-6(9)12)7(13)4-8(14)10(15)16/h1-3,8,12,14H,4H2,(H,15,16)/t8-/m0/s1
InChIKeyPEUXFUJLAAOYII-QMMMGPOBSA-N
XLogP1.17
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.08
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-1-(2-bromo-3-hydroxyphenyl)ethanone
CID 130883630
1-(2-bromo-3-hydroxyphenyl)-3-chloropropan-1-one
CID 118801894
3-(2,6-dihydroxyphenyl)-2-hydroxypropanoic acid
CID 139243427
2-(2-bromo-3-propanoylphenyl)-2-hydroxyacetic acid
CID 119019109
3-amino-3-(2-bromo-3-hydroxyphenyl)propanoic acid
CID 130041935
1-(2,3-dihydroxyphenyl)-3-methylbutan-1-one
CID 121220947
4-[(3-bromo-2-chlorobenzoyl)amino]-2-hydroxybutanoic acid
CID 114006274
2-hydroxybenzamide;2-hydroxybutanoic acid
CID 122625737
1-(2-amino-3-hydroxyphenyl)-3-methylbutan-1-one
CID 89289016
(2S)-3-[(3-bromo-2-chlorobenzoyl)amino]-2-hydroxypropanoic acid
CID 107833301
2-(2-bromo-6-propanoylphenyl)-2-hydroxyacetic acid
CID 135741057
2-[2-bromo-6-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid
CID 118992549

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-bromo-3-hydroxyphenyl)-2-hydroxy-4-oxobutanoic acid?
The IUPAC name of (2S)-4-(2-bromo-3-hydroxyphenyl)-2-hydroxy-4-oxobutanoic acid (CID 134812639) is (2S)-4-(2-bromo-3-hydroxyphenyl)-2-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-(2-bromo-3-hydroxyphenyl)-2-hydroxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-(2-bromo-3-hydroxyphenyl)-2-hydroxy-4-oxobutanoic acid is O=C(C[C@H](O)C(=O)O)c1cccc(O)c1Br.
What is the InChIKey of (2S)-4-(2-bromo-3-hydroxyphenyl)-2-hydroxy-4-oxobutanoic acid?
The InChIKey is PEUXFUJLAAOYII-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H9BrO5/c11-9-5(2-1-3-6(9)12)7(13)4-8(14)10(15)16/h1-3,8,12,14H,4H2,(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-4-(2-bromo-3-hydroxyphenyl)-2-hydroxy-4-oxobutanoic acid?
(2S)-4-(2-bromo-3-hydroxyphenyl)-2-hydroxy-4-oxobutanoic acid has a molecular weight of 289.08 g/mol, XLogP of 1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2-bromo-3-hydroxyphenyl)-2-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 134812639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).