(2S)-3-(4-bromophenyl)-2-methyl-2-phenylmethoxypropanoic acid

C17H17BrO3 — CID 67304966

IUPAC(2S)-3-(4-bromophenyl)-2-methyl-2-phenylmethoxypropanoic acid
SMILESC[C@@](Cc1ccc(Br)cc1)(OCc1ccccc1)C(=O)O
InChIInChI=1S/C17H17BrO3/c1-17(16(19)20,11-13-7-9-15(18)10-8-13)21-12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,19,20)/t17-/m0/s1
InChIKeySDLNDDPZRGYSJV-KRWDZBQOSA-N
MW349.22 g/mol
LogP4.05
Rot. Bonds6

About (2S)-3-(4-bromophenyl)-2-methyl-2-phenylmethoxypropanoic acid

(2S)-3-(4-bromophenyl)-2-methyl-2-phenylmethoxypropanoic acid (PubChem CID 67304966) has the molecular formula C17H17BrO3 and a molecular weight of 349.22 g/mol. Its IUPAC name is (2S)-3-(4-bromophenyl)-2-methyl-2-phenylmethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-bromophenyl)-2-methyl-2-phenylmethoxypropanoic acid
PubChem CID67304966
Molecular FormulaC17H17BrO3
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name(2S)-3-(4-bromophenyl)-2-methyl-2-phenylmethoxypropanoic acid
SMILESC[C@@](Cc1ccc(Br)cc1)(OCc1ccccc1)C(=O)O
InChIInChI=1S/C17H17BrO3/c1-17(16(19)20,11-13-7-9-15(18)10-8-13)21-12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,19,20)/t17-/m0/s1
InChIKeySDLNDDPZRGYSJV-KRWDZBQOSA-N
XLogP4.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-bromophenyl)-2-methyl-2-phenylmethoxypropanoic acid
CID 67305553
3-(4-bromophenyl)-2-methyl-2-propoxypropanoic acid
CID 67305906
3-(4-bromophenyl)-2-(cyclopropylmethoxy)-2-methylpropanoic acid
CID 67304707
2-methyl-2-phenylmethoxybutanoic acid
CID 14683642
2-(2-methoxyethoxy)-2-methyl-3-phenylpropanoic acid
CID 114990567
2-[(4-bromophenyl)methoxy]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 58354452
2-(3-hydroxypropoxy)-2-methyl-3-phenylpropanoic acid
CID 103377988
2-methyl-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid
CID 114992406
(2S)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid
CID 14683672
2-(4-hydroxyphenoxy)-2-methyl-3-phenylpropanoic acid
CID 22261112
1-bromo-4-[2-[(4-bromophenyl)methoxy]propan-2-yloxymethyl]benzene
CID 154634128
1-bromo-4-(2-phenylbutan-2-yloxymethyl)benzene
CID 5105675

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-bromophenyl)-2-methyl-2-phenylmethoxypropanoic acid?
The IUPAC name of (2S)-3-(4-bromophenyl)-2-methyl-2-phenylmethoxypropanoic acid (CID 67304966) is (2S)-3-(4-bromophenyl)-2-methyl-2-phenylmethoxypropanoic acid.
What is the SMILES notation for (2S)-3-(4-bromophenyl)-2-methyl-2-phenylmethoxypropanoic acid?
The canonical SMILES for (2S)-3-(4-bromophenyl)-2-methyl-2-phenylmethoxypropanoic acid is C[C@@](Cc1ccc(Br)cc1)(OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-(4-bromophenyl)-2-methyl-2-phenylmethoxypropanoic acid?
The InChIKey is SDLNDDPZRGYSJV-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H17BrO3/c1-17(16(19)20,11-13-7-9-15(18)10-8-13)21-12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,19,20)/t17-/m0/s1.
What are the key properties of (2S)-3-(4-bromophenyl)-2-methyl-2-phenylmethoxypropanoic acid?
(2S)-3-(4-bromophenyl)-2-methyl-2-phenylmethoxypropanoic acid has a molecular weight of 349.22 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-bromophenyl)-2-methyl-2-phenylmethoxypropanoic acid is sourced from PubChem (CID 67304966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).