3-methyl-2-[(4-phenylphenyl)methyl]butanoic acid

C18H20O2 — CID 116930683

IUPAC3-methyl-2-[(4-phenylphenyl)methyl]butanoic acid
SMILESCC(C)C(Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C18H20O2/c1-13(2)17(18(19)20)12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,13,17H,12H2,1-2H3,(H,19,20)
InChIKeyOYGHKROGTGUTIL-UHFFFAOYSA-N
MW268.36 g/mol
LogP4.25
Rot. Bonds5

About 3-methyl-2-[(4-phenylphenyl)methyl]butanoic acid

3-methyl-2-[(4-phenylphenyl)methyl]butanoic acid (PubChem CID 116930683) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-methyl-2-[(4-phenylphenyl)methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(4-phenylphenyl)methyl]butanoic acid
PubChem CID116930683
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name3-methyl-2-[(4-phenylphenyl)methyl]butanoic acid
SMILESCC(C)C(Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C18H20O2/c1-13(2)17(18(19)20)12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,13,17H,12H2,1-2H3,(H,19,20)
InChIKeyOYGHKROGTGUTIL-UHFFFAOYSA-N
XLogP4.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(4-methoxyphenyl)methyl]-3-methylbutanoic acid
CID 69402022
1-(2-bromo-3-methylbutyl)-4-phenylbenzene
CID 82255011
(2R)-1-(4-phenylphenyl)propan-2-ol
CID 92983269
3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid
CID 43468629
2-(2-methylpropanoylamino)-3-(4-phenylphenyl)propanoic acid
CID 46842238
(2S)-2-amino-3-[4-(4-phenylphenyl)phenyl]propanoic acid;hydrochloride
CID 70131876
3-bromo-4-(4-phenylphenyl)butan-2-one
CID 62393399
(3R)-3-amino-4-(4-phenylphenyl)butan-2-one
CID 159098025
(2R)-2-[(3-hydroxyphenyl)methyl]-3-methylbutanoic acid
CID 90059046
(2S)-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 25033280
(2R)-4-phenyl-2-[(4-phenylphenyl)methyl]pentanoic acid
CID 142061345
(2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoic acid;hypochlorous acid
CID 122454136

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(4-phenylphenyl)methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[(4-phenylphenyl)methyl]butanoic acid (CID 116930683) is 3-methyl-2-[(4-phenylphenyl)methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(4-phenylphenyl)methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[(4-phenylphenyl)methyl]butanoic acid is CC(C)C(Cc1ccc(-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of 3-methyl-2-[(4-phenylphenyl)methyl]butanoic acid?
The InChIKey is OYGHKROGTGUTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2/c1-13(2)17(18(19)20)12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,13,17H,12H2,1-2H3,(H,19,20).
What are the key properties of 3-methyl-2-[(4-phenylphenyl)methyl]butanoic acid?
3-methyl-2-[(4-phenylphenyl)methyl]butanoic acid has a molecular weight of 268.36 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(4-phenylphenyl)methyl]butanoic acid is sourced from PubChem (CID 116930683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).