(2S)-2-(4-bromophenyl)-5-ethoxy-4-methyl-5-oxopentanoic acid

C14H17BrO4 — CID 90185729

IUPAC(2S)-2-(4-bromophenyl)-5-ethoxy-4-methyl-5-oxopentanoic acid
SMILESCCOC(=O)C(C)C[C@H](C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C14H17BrO4/c1-3-19-14(18)9(2)8-12(13(16)17)10-4-6-11(15)7-5-10/h4-7,9,12H,3,8H2,1-2H3,(H,16,17)/t9?,12-/m0/s1
InChIKeyCFALLQDZCYDIPE-ACGXKRRESA-N
MW329.19 g/mol
LogP3.21
Rot. Bonds6

About (2S)-2-(4-bromophenyl)-5-ethoxy-4-methyl-5-oxopentanoic acid

(2S)-2-(4-bromophenyl)-5-ethoxy-4-methyl-5-oxopentanoic acid (PubChem CID 90185729) has the molecular formula C14H17BrO4 and a molecular weight of 329.19 g/mol. Its IUPAC name is (2S)-2-(4-bromophenyl)-5-ethoxy-4-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-bromophenyl)-5-ethoxy-4-methyl-5-oxopentanoic acid
PubChem CID90185729
Molecular FormulaC14H17BrO4
Molecular Weight329.19 g/mol
Exact Mass328.03
IUPAC Name(2S)-2-(4-bromophenyl)-5-ethoxy-4-methyl-5-oxopentanoic acid
SMILESCCOC(=O)C(C)C[C@H](C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C14H17BrO4/c1-3-19-14(18)9(2)8-12(13(16)17)10-4-6-11(15)7-5-10/h4-7,9,12H,3,8H2,1-2H3,(H,16,17)/t9?,12-/m0/s1
InChIKeyCFALLQDZCYDIPE-ACGXKRRESA-N
XLogP3.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenyl)-4-methylhexanoic acid
CID 79440321
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
ethyl 2-(4-bromophenyl)butanoate
CID 57082745
2-(4-bromophenyl)-3-ethoxy-3-oxopropanoic acid
CID 23372308
ethyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 94376499
(2R)-2-(4-bromophenyl)butanoic acid
CID 38988623
ethyl 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate
CID 81359959
ethyl 2-(4-bromophenyl)-4-methoxybutanoate
CID 143958624
ethyl (2S)-2-(4-bromophenyl)-2-fluoroacetate
CID 125041350
ethyl 2-[1-(4-bromophenyl)ethylamino]butanoate
CID 64669154
ethyl (3S)-3-(4-bromophenyl)butanoate
CID 90210718
ethyl 2-(4-bromophenyl)-2-ethoxyacetate
CID 12714669

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromophenyl)-5-ethoxy-4-methyl-5-oxopentanoic acid?
The IUPAC name of (2S)-2-(4-bromophenyl)-5-ethoxy-4-methyl-5-oxopentanoic acid (CID 90185729) is (2S)-2-(4-bromophenyl)-5-ethoxy-4-methyl-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-(4-bromophenyl)-5-ethoxy-4-methyl-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-(4-bromophenyl)-5-ethoxy-4-methyl-5-oxopentanoic acid is CCOC(=O)C(C)C[C@H](C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of (2S)-2-(4-bromophenyl)-5-ethoxy-4-methyl-5-oxopentanoic acid?
The InChIKey is CFALLQDZCYDIPE-ACGXKRRESA-N. The full InChI is InChI=1S/C14H17BrO4/c1-3-19-14(18)9(2)8-12(13(16)17)10-4-6-11(15)7-5-10/h4-7,9,12H,3,8H2,1-2H3,(H,16,17)/t9?,12-/m0/s1.
What are the key properties of (2S)-2-(4-bromophenyl)-5-ethoxy-4-methyl-5-oxopentanoic acid?
(2S)-2-(4-bromophenyl)-5-ethoxy-4-methyl-5-oxopentanoic acid has a molecular weight of 329.19 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromophenyl)-5-ethoxy-4-methyl-5-oxopentanoic acid is sourced from PubChem (CID 90185729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).