2-methyl-4-phenylbutanoic acid

C22H28O4 — CID 66896591

IUPAC2-methyl-4-phenylbutanoic acid
SMILESCC(CCc1ccccc1)C(=O)O.CC(CCc1ccccc1)C(=O)O
InChIInChI=1S/2C11H14O2/c2*1-9(11(12)13)7-8-10-5-3-2-4-6-10/h2*2-6,9H,7-8H2,1H3,(H,12,13)
InChIKeyMRPOKSNIJFODPG-UHFFFAOYSA-N
MW356.46 g/mol
LogP4.68
Rot. Bonds8

About 2-methyl-4-phenylbutanoic acid

2-methyl-4-phenylbutanoic acid (PubChem CID 66896591) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is 2-methyl-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-methyl-4-phenylbutanoic acid
PubChem CID66896591
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name2-methyl-4-phenylbutanoic acid
SMILESCC(CCc1ccccc1)C(=O)O.CC(CCc1ccccc1)C(=O)O
InChIInChI=1S/2C11H14O2/c2*1-9(11(12)13)7-8-10-5-3-2-4-6-10/h2*2-6,9H,7-8H2,1H3,(H,12,13)
InChIKeyMRPOKSNIJFODPG-UHFFFAOYSA-N
XLogP4.68
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-methyl-4-phenylbutanoic 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

ethane;2-methyl-4-(4-phenylphenyl)butanoic acid
CID 144791729
2,4-dimethyl-6-phenylhexanoic acid
CID 174481116
2-methyl-1,4-diphenylbutan-1-one
CID 11413736
2-methyl-4-(3-methylphenyl)butanoic acid
CID 79002257
(2S)-2-methyl-4-phenylbutanamide;molecular hydrogen
CID 143947472
2-methyl-4-pyridin-3-ylbutanoic acid
CID 79004008
2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 56631136
2-(4-phenylbutan-2-ylamino)butanoic acid
CID 64669361
2-methyl-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 81007800
acetyl 2-methyl-4-phenylbutanoate
CID 174376937
2-[[(2S)-1-chloro-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
CID 87484460
(2S)-4-phenyl-2-(2-phenylethylamino)butanoic acid
CID 141046981

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-phenylbutanoic acid?
The IUPAC name of 2-methyl-4-phenylbutanoic acid (CID 66896591) is 2-methyl-4-phenylbutanoic acid.
What is the SMILES notation for 2-methyl-4-phenylbutanoic acid?
The canonical SMILES for 2-methyl-4-phenylbutanoic acid is CC(CCc1ccccc1)C(=O)O.CC(CCc1ccccc1)C(=O)O.
What is the InChIKey of 2-methyl-4-phenylbutanoic acid?
The InChIKey is MRPOKSNIJFODPG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H14O2/c2*1-9(11(12)13)7-8-10-5-3-2-4-6-10/h2*2-6,9H,7-8H2,1H3,(H,12,13).
What are the key properties of 2-methyl-4-phenylbutanoic acid?
2-methyl-4-phenylbutanoic acid has a molecular weight of 356.46 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-phenylbutanoic acid is sourced from PubChem (CID 66896591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).