(2S)-3-[4-(2-hydroxyethoxy)phenyl]-2-methoxypropanoic acid

C12H16O5 — CID 69421095

IUPAC(2S)-3-[4-(2-hydroxyethoxy)phenyl]-2-methoxypropanoic acid
SMILESCO[C@@H](Cc1ccc(OCCO)cc1)C(=O)O
InChIInChI=1S/C12H16O5/c1-16-11(12(14)15)8-9-2-4-10(5-3-9)17-7-6-13/h2-5,11,13H,6-8H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyWBHOFKYKVCWPFX-NSHDSACASA-N
MW240.25 g/mol
LogP0.70
Rot. Bonds7

About (2S)-3-[4-(2-hydroxyethoxy)phenyl]-2-methoxypropanoic acid

(2S)-3-[4-(2-hydroxyethoxy)phenyl]-2-methoxypropanoic acid (PubChem CID 69421095) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is (2S)-3-[4-(2-hydroxyethoxy)phenyl]-2-methoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(2-hydroxyethoxy)phenyl]-2-methoxypropanoic acid
PubChem CID69421095
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name(2S)-3-[4-(2-hydroxyethoxy)phenyl]-2-methoxypropanoic acid
SMILESCO[C@@H](Cc1ccc(OCCO)cc1)C(=O)O
InChIInChI=1S/C12H16O5/c1-16-11(12(14)15)8-9-2-4-10(5-3-9)17-7-6-13/h2-5,11,13H,6-8H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyWBHOFKYKVCWPFX-NSHDSACASA-N
XLogP0.70
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-3-[4-[4-(4-phenylphenoxy)butoxy]phenyl]propanoic acid
CID 18443550
3-[4-[3-[4-(4-bromophenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 18443705
(2S)-3-[4-(carboxymethoxy)phenyl]-2-methoxypropanoic acid
CID 141080172
2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid
CID 3025998
3-[4-[3-[4-(4-tert-butylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 18443221
(2S)-2-methoxy-3-[4-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]propanoic acid
CID 69423428
(2S)-2-methoxy-3-[4-[3-[4-(trifluoromethoxy)phenoxy]propoxy]phenyl]propanoic acid
CID 58822828
(2S)-3-[4-[2-(4-benzoylphenoxy)ethyl]phenyl]-2-methoxypropanoic acid
CID 71207526
(2S)-3-[4-[3-[4-(3-fluoro-5-methylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 59015144
strontium;hydride;2-methoxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 173177558
(2S)-3-[4-[2-[4-(2,2-dimethylpropanoylamino)phenoxy]ethoxy]phenyl]-2-methoxypropanoic acid
CID 58822714
(2R)-2-methoxy-3-phenylpropanoic acid
CID 72942339

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(2-hydroxyethoxy)phenyl]-2-methoxypropanoic acid?
The IUPAC name of (2S)-3-[4-(2-hydroxyethoxy)phenyl]-2-methoxypropanoic acid (CID 69421095) is (2S)-3-[4-(2-hydroxyethoxy)phenyl]-2-methoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-(2-hydroxyethoxy)phenyl]-2-methoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-(2-hydroxyethoxy)phenyl]-2-methoxypropanoic acid is CO[C@@H](Cc1ccc(OCCO)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-(2-hydroxyethoxy)phenyl]-2-methoxypropanoic acid?
The InChIKey is WBHOFKYKVCWPFX-NSHDSACASA-N. The full InChI is InChI=1S/C12H16O5/c1-16-11(12(14)15)8-9-2-4-10(5-3-9)17-7-6-13/h2-5,11,13H,6-8H2,1H3,(H,14,15)/t11-/m0/s1.
What are the key properties of (2S)-3-[4-(2-hydroxyethoxy)phenyl]-2-methoxypropanoic acid?
(2S)-3-[4-(2-hydroxyethoxy)phenyl]-2-methoxypropanoic acid has a molecular weight of 240.25 g/mol, XLogP of 0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(2-hydroxyethoxy)phenyl]-2-methoxypropanoic acid is sourced from PubChem (CID 69421095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).