(2S)-3-(4-bromophenyl)-2-methylpropanoic acid

C10H11BrO2 — CID 59063206

IUPAC(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
SMILESC[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C10H11BrO2/c1-7(10(12)13)6-8-2-4-9(11)5-3-8/h2-5,7H,6H2,1H3,(H,12,13)/t7-/m0/s1
InChIKeyKIXVFBKJEAPPAR-ZETCQYMHSA-N
MW243.10 g/mol
LogP2.71
Rot. Bonds3

About (2S)-3-(4-bromophenyl)-2-methylpropanoic acid

(2S)-3-(4-bromophenyl)-2-methylpropanoic acid (PubChem CID 59063206) has the molecular formula C10H11BrO2 and a molecular weight of 243.10 g/mol. Its IUPAC name is (2S)-3-(4-bromophenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
PubChem CID59063206
Molecular FormulaC10H11BrO2
Molecular Weight243.10 g/mol
Exact Mass241.99
IUPAC Name(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
SMILESC[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C10H11BrO2/c1-7(10(12)13)6-8-2-4-9(11)5-3-8/h2-5,7H,6H2,1H3,(H,12,13)/t7-/m0/s1
InChIKeyKIXVFBKJEAPPAR-ZETCQYMHSA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
CID 14367773
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
3-[4-(1-fluoroethyl)phenyl]-2-methylpropanoic acid
CID 84677758
3-[4-(aminomethyl)phenyl]-2-methylpropanoic acid;hydrochloride
CID 139945600
3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 167716194
(2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;sulfane
CID 160604055
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
3-[(4-bromophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 64914111
2-methyl-3-[4-(2,2,2-trifluoroethyl)phenyl]propanoic acid
CID 84705639
3-[4-(2-hydroxy-2-methylpropyl)phenyl]-2-methylpropanoic acid
CID 115112809

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-bromophenyl)-2-methylpropanoic acid?
The IUPAC name of (2S)-3-(4-bromophenyl)-2-methylpropanoic acid (CID 59063206) is (2S)-3-(4-bromophenyl)-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-(4-bromophenyl)-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-(4-bromophenyl)-2-methylpropanoic acid is C[C@@H](Cc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(4-bromophenyl)-2-methylpropanoic acid?
The InChIKey is KIXVFBKJEAPPAR-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H11BrO2/c1-7(10(12)13)6-8-2-4-9(11)5-3-8/h2-5,7H,6H2,1H3,(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-3-(4-bromophenyl)-2-methylpropanoic acid?
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid has a molecular weight of 243.10 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-bromophenyl)-2-methylpropanoic acid is sourced from PubChem (CID 59063206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).