(2S)-3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid

C12H15BrO2 — CID 129411362

IUPAC(2S)-3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid
SMILESCCc1ccc(C[C@H](C)C(=O)O)c(Br)c1
InChIInChI=1S/C12H15BrO2/c1-3-9-4-5-10(11(13)7-9)6-8(2)12(14)15/h4-5,7-8H,3,6H2,1-2H3,(H,14,15)/t8-/m0/s1
InChIKeySUGFLELNTJLXFV-QMMMGPOBSA-N
MW271.15 g/mol
LogP3.27
Rot. Bonds4

About (2S)-3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid

(2S)-3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid (PubChem CID 129411362) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is (2S)-3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid
PubChem CID129411362
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name(2S)-3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid
SMILESCCc1ccc(C[C@H](C)C(=O)O)c(Br)c1
InChIInChI=1S/C12H15BrO2/c1-3-9-4-5-10(11(13)7-9)6-8(2)12(14)15/h4-5,7-8H,3,6H2,1-2H3,(H,14,15)/t8-/m0/s1
InChIKeySUGFLELNTJLXFV-QMMMGPOBSA-N
XLogP3.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid;3-(2-bromo-4-ethylphenyl)-2-methylpropanoyl chloride;thionyl dichloride
CID 157324611
3-(2-bromo-4-methylphenyl)-2-methylpropanoic acid
CID 83731619
3-(4-ethyl-3-methylphenyl)-2-methylpropanoic acid
CID 117295148
3-(3-bromo-5-ethyl-4-fluorophenyl)-2-methylpropanoic acid
CID 117466920
(2S)-3-(3-bromo-4-chlorophenyl)-2-methylpropanoic acid
CID 146013512
3-(3-ethyl-4-methylphenyl)-2-methylpropanoic acid
CID 84674441
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
3-(4-bromo-3-chlorophenyl)-2-methylpropanoic acid
CID 83745272
3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid
CID 117484693
3-(3-bromo-2-hydroxy-5-methylphenyl)-2-methylpropanoic acid
CID 83903983
3-[4-(carboxymethyl)-3-methylphenyl]-2-methylpropanoic acid
CID 171338440
3-(3-bromo-4-ethylphenyl)-2-methylpropane-1-thiol
CID 83921609

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid?
The IUPAC name of (2S)-3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid (CID 129411362) is (2S)-3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid is CCc1ccc(C[C@H](C)C(=O)O)c(Br)c1.
What is the InChIKey of (2S)-3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid?
The InChIKey is SUGFLELNTJLXFV-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-3-9-4-5-10(11(13)7-9)6-8(2)12(14)15/h4-5,7-8H,3,6H2,1-2H3,(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid?
(2S)-3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid has a molecular weight of 271.15 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 129411362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).