(2S)-2-ethoxy-3-(2-ethoxyphenyl)propanoic acid

C13H18O4 — CID 100543964

IUPAC(2S)-2-ethoxy-3-(2-ethoxyphenyl)propanoic acid
SMILESCCOc1ccccc1C[C@H](OCC)C(=O)O
InChIInChI=1S/C13H18O4/c1-3-16-11-8-6-5-7-10(11)9-12(13(14)15)17-4-2/h5-8,12H,3-4,9H2,1-2H3,(H,14,15)/t12-/m0/s1
InChIKeyHKHKMVFPCPSPMO-LBPRGKRZSA-N
MW238.28 g/mol
LogP2.12
Rot. Bonds7

About (2S)-2-ethoxy-3-(2-ethoxyphenyl)propanoic acid

(2S)-2-ethoxy-3-(2-ethoxyphenyl)propanoic acid (PubChem CID 100543964) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-(2-ethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-(2-ethoxyphenyl)propanoic acid
PubChem CID100543964
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(2S)-2-ethoxy-3-(2-ethoxyphenyl)propanoic acid
SMILESCCOc1ccccc1C[C@H](OCC)C(=O)O
InChIInChI=1S/C13H18O4/c1-3-16-11-8-6-5-7-10(11)9-12(13(14)15)17-4-2/h5-8,12H,3-4,9H2,1-2H3,(H,14,15)/t12-/m0/s1
InChIKeyHKHKMVFPCPSPMO-LBPRGKRZSA-N
XLogP2.12
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-(2-ethoxyphenyl)-2-propan-2-yloxypropanoic acid
CID 100543995
(2S)-3-(2-ethoxyphenyl)-2-naphthalen-1-yloxypropanoic acid
CID 100543843
2-amino-3-(2-ethoxyphenyl)propanoic acid
CID 4241494
2-ethoxy-3-phenylpropanoic acid
CID 54403311
2-(2-methylpropoxy)-3-(2-phenoxyphenyl)propanoic acid
CID 133241431
2-ethoxy-3-phenoxypropanoic acid
CID 63074298
2-(2-methoxyphenoxy)-3-(2-methoxyphenyl)propanoic acid
CID 133240977
(2S)-2-(4-chlorophenyl)sulfanyl-3-(2-ethoxyphenyl)propanoic acid
CID 100543923
2-(4-ethoxy-2-methylphenyl)-3-(2-ethoxyphenyl)propanoic acid
CID 83955882
2-(5-chlorothiophen-2-yl)-3-(2-ethoxyphenyl)propanoic acid
CID 83955898
3-(2-ethoxy-4-phenylphenyl)-2-phenoxypropanoic acid
CID 67781652
(2S)-2-[(2-ethoxyphenyl)methyl-methylamino]propanoic acid
CID 92930759

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-(2-ethoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-(2-ethoxyphenyl)propanoic acid (CID 100543964) is (2S)-2-ethoxy-3-(2-ethoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-3-(2-ethoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-(2-ethoxyphenyl)propanoic acid is CCOc1ccccc1C[C@H](OCC)C(=O)O.
What is the InChIKey of (2S)-2-ethoxy-3-(2-ethoxyphenyl)propanoic acid?
The InChIKey is HKHKMVFPCPSPMO-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18O4/c1-3-16-11-8-6-5-7-10(11)9-12(13(14)15)17-4-2/h5-8,12H,3-4,9H2,1-2H3,(H,14,15)/t12-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-(2-ethoxyphenyl)propanoic acid?
(2S)-2-ethoxy-3-(2-ethoxyphenyl)propanoic acid has a molecular weight of 238.28 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-3-(2-ethoxyphenyl)propanoic acid is sourced from PubChem (CID 100543964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).