(3R)-4-methyl-3-[(4-methylphenyl)methyl]pentanoic acid

C14H20O2 — CID 69228127

IUPAC(3R)-4-methyl-3-[(4-methylphenyl)methyl]pentanoic acid
SMILESCc1ccc(C[C@H](CC(=O)O)C(C)C)cc1
InChIInChI=1S/C14H20O2/c1-10(2)13(9-14(15)16)8-12-6-4-11(3)5-7-12/h4-7,10,13H,8-9H2,1-3H3,(H,15,16)/t13-/m1/s1
InChIKeyCOMLTZOMISFLOG-CYBMUJFWSA-N
MW220.31 g/mol
LogP3.28
Rot. Bonds5

About (3R)-4-methyl-3-[(4-methylphenyl)methyl]pentanoic acid

(3R)-4-methyl-3-[(4-methylphenyl)methyl]pentanoic acid (PubChem CID 69228127) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (3R)-4-methyl-3-[(4-methylphenyl)methyl]pentanoic acid.

Molecular Properties

Compound Name(3R)-4-methyl-3-[(4-methylphenyl)methyl]pentanoic acid
PubChem CID69228127
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(3R)-4-methyl-3-[(4-methylphenyl)methyl]pentanoic acid
SMILESCc1ccc(C[C@H](CC(=O)O)C(C)C)cc1
InChIInChI=1S/C14H20O2/c1-10(2)13(9-14(15)16)8-12-6-4-11(3)5-7-12/h4-7,10,13H,8-9H2,1-3H3,(H,15,16)/t13-/m1/s1
InChIKeyCOMLTZOMISFLOG-CYBMUJFWSA-N
XLogP3.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-methyl-3-[(4-pyrimidin-5-ylphenyl)methyl]pentanoic acid
CID 82543382
(2R)-2-benzyl-3-methylbutanoic acid;(2R)-2,3-dimethylbutanoic acid;(4R)-2,5-dimethyl-4-[(4-methylphenyl)methyl]hexanoic acid;methane;(2R)-3-methyl-2-[(4-methylphenyl)methyl]butanoic acid;(4R)-5-methyl-4-[(4-methylphenyl)methyl]hexanoic acid;(3S)-4-methyl-3-[(4-methylphenyl)methyl]pentanoic acid
CID 160506076
3-[(3-chloro-4-methoxyphenyl)methyl]-4-methylpentanoic acid
CID 112509599
3-cyclopropyl-4-(4-methylphenyl)butanoic acid
CID 82079304
4-[(4-fluorophenyl)methyl]-5-methylhexan-2-one
CID 165032071
[1-carboxy-2-(4-methylphenyl)ethyl]azanium
CID 59236931
3-(diphosphanylamino)-4-(4-methylphenyl)butanoic acid
CID 90337933
(4R)-4-[(4-aminophenyl)methyl]-5-methylhexanoic acid
CID 88973344
4-(4-methylphenyl)-3-(prop-2-enylamino)butanoic acid
CID 82350432
4-(4-methylphenyl)-3-(4-methylpiperazin-1-yl)butanoic acid
CID 82352197
(3S)-4-anilino-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
CID 761482
4-anilino-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
CID 2853882

Frequently Asked Questions

What is the IUPAC name of (3R)-4-methyl-3-[(4-methylphenyl)methyl]pentanoic acid?
The IUPAC name of (3R)-4-methyl-3-[(4-methylphenyl)methyl]pentanoic acid (CID 69228127) is (3R)-4-methyl-3-[(4-methylphenyl)methyl]pentanoic acid.
What is the SMILES notation for (3R)-4-methyl-3-[(4-methylphenyl)methyl]pentanoic acid?
The canonical SMILES for (3R)-4-methyl-3-[(4-methylphenyl)methyl]pentanoic acid is Cc1ccc(C[C@H](CC(=O)O)C(C)C)cc1.
What is the InChIKey of (3R)-4-methyl-3-[(4-methylphenyl)methyl]pentanoic acid?
The InChIKey is COMLTZOMISFLOG-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H20O2/c1-10(2)13(9-14(15)16)8-12-6-4-11(3)5-7-12/h4-7,10,13H,8-9H2,1-3H3,(H,15,16)/t13-/m1/s1.
What are the key properties of (3R)-4-methyl-3-[(4-methylphenyl)methyl]pentanoic acid?
(3R)-4-methyl-3-[(4-methylphenyl)methyl]pentanoic acid has a molecular weight of 220.31 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-methyl-3-[(4-methylphenyl)methyl]pentanoic acid is sourced from PubChem (CID 69228127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).