(3S)-3-(3-hydroxyphenyl)-2,4-dimethylpentanoic acid

C13H18O3 — CID 67429644

IUPAC(3S)-3-(3-hydroxyphenyl)-2,4-dimethylpentanoic acid
SMILESCC(C)[C@H](c1cccc(O)c1)C(C)C(=O)O
InChIInChI=1S/C13H18O3/c1-8(2)12(9(3)13(15)16)10-5-4-6-11(14)7-10/h4-9,12,14H,1-3H3,(H,15,16)/t9?,12-/m0/s1
InChIKeyXVUWMVOWQPHQPZ-ACGXKRRESA-N
MW222.28 g/mol
LogP2.85
Rot. Bonds4

About (3S)-3-(3-hydroxyphenyl)-2,4-dimethylpentanoic acid

(3S)-3-(3-hydroxyphenyl)-2,4-dimethylpentanoic acid (PubChem CID 67429644) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (3S)-3-(3-hydroxyphenyl)-2,4-dimethylpentanoic acid.

Molecular Properties

Compound Name(3S)-3-(3-hydroxyphenyl)-2,4-dimethylpentanoic acid
PubChem CID67429644
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(3S)-3-(3-hydroxyphenyl)-2,4-dimethylpentanoic acid
SMILESCC(C)[C@H](c1cccc(O)c1)C(C)C(=O)O
InChIInChI=1S/C13H18O3/c1-8(2)12(9(3)13(15)16)10-5-4-6-11(14)7-10/h4-9,12,14H,1-3H3,(H,15,16)/t9?,12-/m0/s1
InChIKeyXVUWMVOWQPHQPZ-ACGXKRRESA-N
XLogP2.85
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-2-(3-hydroxyphenyl)butanoic acid
CID 105451302
(3S)-3-(3-hydroxyphenyl)-2-methylheptanoic acid
CID 67428563
3-(3-hydroxyphenyl)-2-methylheptanoic acid
CID 77290397
2-fluoro-3-hydroxy-3-(3-hydroxyphenyl)propanoic acid
CID 79366255
3-[(1R,2S)-2-amino-1-hydroxypropyl]phenol;benzene
CID 70466970
2-[3-(3-hydroxyphenyl)phenyl]propanoic acid
CID 176514338
3-[(1S,2S)-1-hydroxy-2-nitropropyl]phenol
CID 131629270
ethyl 3-(3-hydroxyphenyl)-2-methylbutanoate
CID 71083668
(2R)-2-[(3-hydroxyphenyl)methyl]-3-methylbutanoic acid
CID 90059046
3-fluoro-2-(3-hydroxyphenyl)-3-methylbutanoic acid
CID 84782271
2-[1-(3-hydroxyphenyl)ethylsulfamoyl]propanoic acid
CID 54947912
3-[(1S)-2-amino-1-hydroxypropyl]phenol
CID 70582339

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-hydroxyphenyl)-2,4-dimethylpentanoic acid?
The IUPAC name of (3S)-3-(3-hydroxyphenyl)-2,4-dimethylpentanoic acid (CID 67429644) is (3S)-3-(3-hydroxyphenyl)-2,4-dimethylpentanoic acid.
What is the SMILES notation for (3S)-3-(3-hydroxyphenyl)-2,4-dimethylpentanoic acid?
The canonical SMILES for (3S)-3-(3-hydroxyphenyl)-2,4-dimethylpentanoic acid is CC(C)[C@H](c1cccc(O)c1)C(C)C(=O)O.
What is the InChIKey of (3S)-3-(3-hydroxyphenyl)-2,4-dimethylpentanoic acid?
The InChIKey is XVUWMVOWQPHQPZ-ACGXKRRESA-N. The full InChI is InChI=1S/C13H18O3/c1-8(2)12(9(3)13(15)16)10-5-4-6-11(14)7-10/h4-9,12,14H,1-3H3,(H,15,16)/t9?,12-/m0/s1.
What are the key properties of (3S)-3-(3-hydroxyphenyl)-2,4-dimethylpentanoic acid?
(3S)-3-(3-hydroxyphenyl)-2,4-dimethylpentanoic acid has a molecular weight of 222.28 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-hydroxyphenyl)-2,4-dimethylpentanoic acid is sourced from PubChem (CID 67429644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).