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

C12H14O6 — CID 141080172

IUPAC(2S)-3-[4-(carboxymethoxy)phenyl]-2-methoxypropanoic acid
SMILESCO[C@@H](Cc1ccc(OCC(=O)O)cc1)C(=O)O
InChIInChI=1S/C12H14O6/c1-17-10(12(15)16)6-8-2-4-9(5-3-8)18-7-11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKeyJRKJTNFIOIYWRE-JTQLQIEISA-N
MW254.24 g/mol
LogP0.79
Rot. Bonds7

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

(2S)-3-[4-(carboxymethoxy)phenyl]-2-methoxypropanoic acid (PubChem CID 141080172) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is (2S)-3-[4-(carboxymethoxy)phenyl]-2-methoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(carboxymethoxy)phenyl]-2-methoxypropanoic acid
PubChem CID141080172
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Name(2S)-3-[4-(carboxymethoxy)phenyl]-2-methoxypropanoic acid
SMILESCO[C@@H](Cc1ccc(OCC(=O)O)cc1)C(=O)O
InChIInChI=1S/C12H14O6/c1-17-10(12(15)16)6-8-2-4-9(5-3-8)18-7-11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKeyJRKJTNFIOIYWRE-JTQLQIEISA-N
XLogP0.79
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-[4-(2-hydroxyethoxy)phenyl]-2-methoxypropanoic acid
CID 69421095
(2S)-2-methoxy-3-[4-[2-(4-phenoxyphenoxy)acetyl]phenyl]propanoic acid
CID 58822877
strontium;hydride;2-methoxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 173177558
3-[4-[2-(cyclopentylamino)-2-oxoethoxy]phenyl]-2-methoxypropanoic acid
CID 23132768
2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid
CID 3025998
2-methoxy-3-[4-[4-(4-phenylphenoxy)butoxy]phenyl]propanoic acid
CID 18443550
2-methoxy-3-[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]propanoic acid
CID 23132719
(2R)-2-methoxy-3-phenylpropanoic acid
CID 72942339
2-[4-(2-ethylbutyl)phenoxy]acetic acid
CID 70838941
(2S)-2-methoxy-3-[4-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]propanoic acid
CID 69423428
(2S)-2-methoxy-3-[4-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]propanoic acid
CID 58646642
(2S)-2-methoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 141062469

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(carboxymethoxy)phenyl]-2-methoxypropanoic acid?
The IUPAC name of (2S)-3-[4-(carboxymethoxy)phenyl]-2-methoxypropanoic acid (CID 141080172) is (2S)-3-[4-(carboxymethoxy)phenyl]-2-methoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-(carboxymethoxy)phenyl]-2-methoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-(carboxymethoxy)phenyl]-2-methoxypropanoic acid is CO[C@@H](Cc1ccc(OCC(=O)O)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-(carboxymethoxy)phenyl]-2-methoxypropanoic acid?
The InChIKey is JRKJTNFIOIYWRE-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14O6/c1-17-10(12(15)16)6-8-2-4-9(5-3-8)18-7-11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-3-[4-(carboxymethoxy)phenyl]-2-methoxypropanoic acid?
(2S)-3-[4-(carboxymethoxy)phenyl]-2-methoxypropanoic acid has a molecular weight of 254.24 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(carboxymethoxy)phenyl]-2-methoxypropanoic acid is sourced from PubChem (CID 141080172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).