(2S)-2-(2-bromo-4-propan-2-ylphenoxy)propanoic acid

C12H15BrO3 — CID 42207548

IUPAC(2S)-2-(2-bromo-4-propan-2-ylphenoxy)propanoic acid
SMILESCC(C)c1ccc(O[C@@H](C)C(=O)O)c(Br)c1
InChIInChI=1S/C12H15BrO3/c1-7(2)9-4-5-11(10(13)6-9)16-8(3)12(14)15/h4-8H,1-3H3,(H,14,15)/t8-/m0/s1
InChIKeyVBJJLDIBRGUZJK-QMMMGPOBSA-N
MW287.15 g/mol
LogP3.42
Rot. Bonds4

About (2S)-2-(2-bromo-4-propan-2-ylphenoxy)propanoic acid

(2S)-2-(2-bromo-4-propan-2-ylphenoxy)propanoic acid (PubChem CID 42207548) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is (2S)-2-(2-bromo-4-propan-2-ylphenoxy)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-bromo-4-propan-2-ylphenoxy)propanoic acid
PubChem CID42207548
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name(2S)-2-(2-bromo-4-propan-2-ylphenoxy)propanoic acid
SMILESCC(C)c1ccc(O[C@@H](C)C(=O)O)c(Br)c1
InChIInChI=1S/C12H15BrO3/c1-7(2)9-4-5-11(10(13)6-9)16-8(3)12(14)15/h4-8H,1-3H3,(H,14,15)/t8-/m0/s1
InChIKeyVBJJLDIBRGUZJK-QMMMGPOBSA-N
XLogP3.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-bromo-4-propan-2-ylphenoxy)acetamide
CID 894118
2-[4-(2-aminopropyl)-2-bromophenoxy]propanoic acid
CID 63051846
(2S)-2-(4-bromo-2-methylphenoxy)propanoic acid
CID 42316822
2-(4-propan-2-ylphenoxy)propanoic acid
CID 3252680
2-(2-bromo-4-propan-2-ylphenoxy)-N-propan-2-ylacetamide
CID 19202796
phenyl 4-(2-bromo-4-propan-2-ylphenoxy)butanoate
CID 19206375
4-(2-bromo-4-propan-2-ylphenoxy)-N-butan-2-ylbutanamide
CID 19206333
2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]propanoic acid
CID 55189911
methyl 2-(3-bromo-4-propan-2-yloxyphenyl)propanoate
CID 105426774
1-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-3-phenylurea
CID 3328343
methyl 3-bromo-4-(3-oxobutan-2-yloxy)benzoate
CID 139560138
2-[2-(2-bromo-4-propan-2-ylphenoxy)ethoxy]ethanol
CID 167865489

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-bromo-4-propan-2-ylphenoxy)propanoic acid?
The IUPAC name of (2S)-2-(2-bromo-4-propan-2-ylphenoxy)propanoic acid (CID 42207548) is (2S)-2-(2-bromo-4-propan-2-ylphenoxy)propanoic acid.
What is the SMILES notation for (2S)-2-(2-bromo-4-propan-2-ylphenoxy)propanoic acid?
The canonical SMILES for (2S)-2-(2-bromo-4-propan-2-ylphenoxy)propanoic acid is CC(C)c1ccc(O[C@@H](C)C(=O)O)c(Br)c1.
What is the InChIKey of (2S)-2-(2-bromo-4-propan-2-ylphenoxy)propanoic acid?
The InChIKey is VBJJLDIBRGUZJK-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-7(2)9-4-5-11(10(13)6-9)16-8(3)12(14)15/h4-8H,1-3H3,(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-(2-bromo-4-propan-2-ylphenoxy)propanoic acid?
(2S)-2-(2-bromo-4-propan-2-ylphenoxy)propanoic acid has a molecular weight of 287.15 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-bromo-4-propan-2-ylphenoxy)propanoic acid is sourced from PubChem (CID 42207548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).