(2S)-2-bromo-3-(4-phenylphenyl)pentanoic acid

C17H17BrO2 — CID 139912765

IUPAC(2S)-2-bromo-3-(4-phenylphenyl)pentanoic acid
SMILESCCC(c1ccc(-c2ccccc2)cc1)[C@H](Br)C(=O)O
InChIInChI=1S/C17H17BrO2/c1-2-15(16(18)17(19)20)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11,15-16H,2H2,1H3,(H,19,20)/t15?,16-/m0/s1
InChIKeyYUBJLZHYSJYZKU-LYKKTTPLSA-N
MW333.23 g/mol
LogP4.70
Rot. Bonds5

About (2S)-2-bromo-3-(4-phenylphenyl)pentanoic acid

(2S)-2-bromo-3-(4-phenylphenyl)pentanoic acid (PubChem CID 139912765) has the molecular formula C17H17BrO2 and a molecular weight of 333.23 g/mol. Its IUPAC name is (2S)-2-bromo-3-(4-phenylphenyl)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-bromo-3-(4-phenylphenyl)pentanoic acid
PubChem CID139912765
Molecular FormulaC17H17BrO2
Molecular Weight333.23 g/mol
Exact Mass332.04
IUPAC Name(2S)-2-bromo-3-(4-phenylphenyl)pentanoic acid
SMILESCCC(c1ccc(-c2ccccc2)cc1)[C@H](Br)C(=O)O
InChIInChI=1S/C17H17BrO2/c1-2-15(16(18)17(19)20)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11,15-16H,2H2,1H3,(H,19,20)/t15?,16-/m0/s1
InChIKeyYUBJLZHYSJYZKU-LYKKTTPLSA-N
XLogP4.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2S)-2-bromo-3-(4-phenylphenyl)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-phenylphenyl)hexan-3-ol
CID 175539403
(2S)-2-(4-phenylphenyl)butanoate
CID 86294889
2-bromo-2-ethylsulfonyl-1-(4-phenylphenyl)ethanol
CID 102550046
1,5-dibromo-2,4-bis(4-phenylphenyl)pentan-3-one
CID 141048792
(2R)-2-phenyl-2-(4-phenylphenyl)acetic acid
CID 38989084
3,4-diphenylhexanoic acid
CID 153127747
2-ethyl-1-(4-phenylphenyl)butan-1-ol
CID 63425864
1-[4-[4-(2-methylpentan-3-yl)phenyl]phenyl]ethanone
CID 70849693
2-ethyl-3-(1-phenylpropyl)butanedioic acid
CID 20603732
1,1'-biphenyl;propanoyl bromide
CID 175328868
(2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-3-phenylpentanoic acid
CID 70063150
N-[1-(4-methylphenyl)propyl]-4-phenylbenzamide
CID 17328245

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-3-(4-phenylphenyl)pentanoic acid?
The IUPAC name of (2S)-2-bromo-3-(4-phenylphenyl)pentanoic acid (CID 139912765) is (2S)-2-bromo-3-(4-phenylphenyl)pentanoic acid.
What is the SMILES notation for (2S)-2-bromo-3-(4-phenylphenyl)pentanoic acid?
The canonical SMILES for (2S)-2-bromo-3-(4-phenylphenyl)pentanoic acid is CCC(c1ccc(-c2ccccc2)cc1)[C@H](Br)C(=O)O.
What is the InChIKey of (2S)-2-bromo-3-(4-phenylphenyl)pentanoic acid?
The InChIKey is YUBJLZHYSJYZKU-LYKKTTPLSA-N. The full InChI is InChI=1S/C17H17BrO2/c1-2-15(16(18)17(19)20)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11,15-16H,2H2,1H3,(H,19,20)/t15?,16-/m0/s1.
What are the key properties of (2S)-2-bromo-3-(4-phenylphenyl)pentanoic acid?
(2S)-2-bromo-3-(4-phenylphenyl)pentanoic acid has a molecular weight of 333.23 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-3-(4-phenylphenyl)pentanoic acid is sourced from PubChem (CID 139912765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).