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

C10H10BrClO2 — CID 146013512

IUPAC(2S)-3-(3-bromo-4-chlorophenyl)-2-methylpropanoic acid
SMILESC[C@@H](Cc1ccc(Cl)c(Br)c1)C(=O)O
InChIInChI=1S/C10H10BrClO2/c1-6(10(13)14)4-7-2-3-9(12)8(11)5-7/h2-3,5-6H,4H2,1H3,(H,13,14)/t6-/m0/s1
InChIKeyOYXOSRBJCNMTHK-LURJTMIESA-N
MW277.55 g/mol
LogP3.37
Rot. Bonds3

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

(2S)-3-(3-bromo-4-chlorophenyl)-2-methylpropanoic acid (PubChem CID 146013512) has the molecular formula C10H10BrClO2 and a molecular weight of 277.55 g/mol. Its IUPAC name is (2S)-3-(3-bromo-4-chlorophenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-(3-bromo-4-chlorophenyl)-2-methylpropanoic acid
PubChem CID146013512
Molecular FormulaC10H10BrClO2
Molecular Weight277.55 g/mol
Exact Mass275.96
IUPAC Name(2S)-3-(3-bromo-4-chlorophenyl)-2-methylpropanoic acid
SMILESC[C@@H](Cc1ccc(Cl)c(Br)c1)C(=O)O
InChIInChI=1S/C10H10BrClO2/c1-6(10(13)14)4-7-2-3-9(12)8(11)5-7/h2-3,5-6H,4H2,1H3,(H,13,14)/t6-/m0/s1
InChIKeyOYXOSRBJCNMTHK-LURJTMIESA-N
XLogP3.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.55
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(4-bromo-3-chlorophenyl)-2-methylpropanoic acid
CID 83745272
3-(4-chloro-3-methylphenyl)-2-methylpropanoic acid
CID 83703696
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
3-(3-chloro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid
CID 83549965
(2S)-3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid
CID 129411362
1-(3-bromo-4-chlorophenyl)-3-methylbutan-2-amine
CID 83230541
methyl (2S)-2-amino-3-(3-bromo-4-chlorophenyl)propanoate;hydrochloride
CID 68768672
(2R)-3-(3,4-dimethylphenyl)-2-methylpropanoic acid
CID 94240670
(2S)-3-(3,5-dichlorophenyl)-2-methylpropanoic acid
CID 95001565
2-[(3-bromo-4-chlorophenyl)methyl-propan-2-ylamino]acetic acid
CID 83240855
3-(3-bromo-4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103923172
4-acetamido-5-(3-bromo-4-chlorophenyl)pentanoic acid
CID 83231157

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-bromo-4-chlorophenyl)-2-methylpropanoic acid?
The IUPAC name of (2S)-3-(3-bromo-4-chlorophenyl)-2-methylpropanoic acid (CID 146013512) is (2S)-3-(3-bromo-4-chlorophenyl)-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-(3-bromo-4-chlorophenyl)-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-(3-bromo-4-chlorophenyl)-2-methylpropanoic acid is C[C@@H](Cc1ccc(Cl)c(Br)c1)C(=O)O.
What is the InChIKey of (2S)-3-(3-bromo-4-chlorophenyl)-2-methylpropanoic acid?
The InChIKey is OYXOSRBJCNMTHK-LURJTMIESA-N. The full InChI is InChI=1S/C10H10BrClO2/c1-6(10(13)14)4-7-2-3-9(12)8(11)5-7/h2-3,5-6H,4H2,1H3,(H,13,14)/t6-/m0/s1.
What are the key properties of (2S)-3-(3-bromo-4-chlorophenyl)-2-methylpropanoic acid?
(2S)-3-(3-bromo-4-chlorophenyl)-2-methylpropanoic acid has a molecular weight of 277.55 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-bromo-4-chlorophenyl)-2-methylpropanoic acid is sourced from PubChem (CID 146013512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).