(3S)-3-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid

C12H16O3 — CID 94425342

IUPAC(3S)-3-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid
SMILESCC(C)c1ccc([C@@H](O)CC(=O)O)cc1
InChIInChI=1S/C12H16O3/c1-8(2)9-3-5-10(6-4-9)11(13)7-12(14)15/h3-6,8,11,13H,7H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKeyDMYGEWVOWDVKKZ-NSHDSACASA-N
MW208.26 g/mol
LogP2.32
Rot. Bonds4

About (3S)-3-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid

(3S)-3-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid (PubChem CID 94425342) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid
PubChem CID94425342
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(3S)-3-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid
SMILESCC(C)c1ccc([C@@H](O)CC(=O)O)cc1
InChIInChI=1S/C12H16O3/c1-8(2)9-3-5-10(6-4-9)11(13)7-12(14)15/h3-6,8,11,13H,7H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKeyDMYGEWVOWDVKKZ-NSHDSACASA-N
XLogP2.32
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-(4-fluorophenyl)-3-hydroxypropanoic acid
CID 89304540
3-(4-bromophenyl)-3-hydroxypropanoic acid
CID 11579638
(3R)-3-[4-(dimethylamino)phenyl]-3-hydroxypropanoic acid
CID 95440369
(3S)-3-(4-acetamidophenyl)-3-hydroxypropanoic acid
CID 95997401
3-(4-cyanophenyl)-3-hydroxypropanoic acid
CID 89195276
4-[[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]butanoic acid
CID 82312764
3-hydroxy-3-(4-propan-2-ylphenyl)propanal
CID 114795189
3-(methylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
CID 82322375
3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoic acid
CID 62395244
3-amino-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid
CID 117034739
3-amino-4-methyl-5-(4-propan-2-ylphenyl)pentanoic acid
CID 53417419
3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]butanoic acid
CID 117042175

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid?
The IUPAC name of (3S)-3-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid (CID 94425342) is (3S)-3-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid is CC(C)c1ccc([C@@H](O)CC(=O)O)cc1.
What is the InChIKey of (3S)-3-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid?
The InChIKey is DMYGEWVOWDVKKZ-NSHDSACASA-N. The full InChI is InChI=1S/C12H16O3/c1-8(2)9-3-5-10(6-4-9)11(13)7-12(14)15/h3-6,8,11,13H,7H2,1-2H3,(H,14,15)/t11-/m0/s1.
What are the key properties of (3S)-3-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid?
(3S)-3-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid has a molecular weight of 208.26 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid is sourced from PubChem (CID 94425342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).