2-[hydroxy-(4-phenylphenyl)methyl]-3-methylbutanoic acid

C18H20O3 — CID 62396839

IUPAC2-[hydroxy-(4-phenylphenyl)methyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C(O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H20O3/c1-12(2)16(18(20)21)17(19)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-12,16-17,19H,1-2H3,(H,20,21)
InChIKeyGTBUPXGJHKTVMY-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.74
Rot. Bonds5

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

2-[hydroxy-(4-phenylphenyl)methyl]-3-methylbutanoic acid (PubChem CID 62396839) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-[hydroxy-(4-phenylphenyl)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[hydroxy-(4-phenylphenyl)methyl]-3-methylbutanoic acid
PubChem CID62396839
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name2-[hydroxy-(4-phenylphenyl)methyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C(O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H20O3/c1-12(2)16(18(20)21)17(19)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-12,16-17,19H,1-2H3,(H,20,21)
InChIKeyGTBUPXGJHKTVMY-UHFFFAOYSA-N
XLogP3.74
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-3-hydroxy-3-(4-phenylphenyl)propanoic acid
CID 66207160
2-[hydroxy-(2-methylphenyl)methyl]-3-methylbutanoic acid
CID 62396840
2-methyl-N-[1-(4-phenylphenyl)ethyl]propanamide
CID 43011131
3-hydroxy-2,4-dimethyl-1-(4-phenylphenyl)pentan-1-one
CID 134942515
2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-3-methylbutanoic acid
CID 55245574
1-[4-[4-(1-hydroxy-2-methylpropyl)phenyl]phenyl]-2-methylpropan-1-ol
CID 154573668
2,3-dihydroxy-3-(4-phenylphenyl)propanamide
CID 171868964
3-hydroxy-2-methyl-3-(4-phenylphenyl)propanenitrile
CID 79136873
(3R)-3-[hydroxy(phenyl)methyl]-2,6-dimethylheptan-4-one
CID 23253184
2-[(2-bromophenyl)-hydroxymethyl]-3-methylbutanoic acid
CID 62398436
3-(4-phenylphenyl)butan-2-one
CID 66468835
2-[hydroxy(quinolin-6-yl)methyl]-3-methylbutanoic acid
CID 63973005

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-(4-phenylphenyl)methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[hydroxy-(4-phenylphenyl)methyl]-3-methylbutanoic acid (CID 62396839) is 2-[hydroxy-(4-phenylphenyl)methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[hydroxy-(4-phenylphenyl)methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[hydroxy-(4-phenylphenyl)methyl]-3-methylbutanoic acid is CC(C)C(C(=O)O)C(O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[hydroxy-(4-phenylphenyl)methyl]-3-methylbutanoic acid?
The InChIKey is GTBUPXGJHKTVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-12(2)16(18(20)21)17(19)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-12,16-17,19H,1-2H3,(H,20,21).
What are the key properties of 2-[hydroxy-(4-phenylphenyl)methyl]-3-methylbutanoic acid?
2-[hydroxy-(4-phenylphenyl)methyl]-3-methylbutanoic acid has a molecular weight of 284.36 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-(4-phenylphenyl)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 62396839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).