(2S)-2-ethoxy-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]pentanoic acid

C22H26O6 — CID 68854069

IUPAC(2S)-2-ethoxy-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]pentanoic acid
SMILESCCO[C@H](C(=O)O)C(CC)c1ccc(OCC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H26O6/c1-3-19(21(22(24)25)26-4-2)17-10-12-18(13-11-17)27-15-20(23)28-14-16-8-6-5-7-9-16/h5-13,19,21H,3-4,14-15H2,1-2H3,(H,24,25)/t19?,21-/m0/s1
InChIKeyJRSOOWZHPJDAOX-QWAKEFERSA-N
MW386.44 g/mol
LogP3.79
Rot. Bonds11

About (2S)-2-ethoxy-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]pentanoic acid

(2S)-2-ethoxy-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]pentanoic acid (PubChem CID 68854069) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]pentanoic acid
PubChem CID68854069
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name(2S)-2-ethoxy-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]pentanoic acid
SMILESCCO[C@H](C(=O)O)C(CC)c1ccc(OCC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H26O6/c1-3-19(21(22(24)25)26-4-2)17-10-12-18(13-11-17)27-15-20(23)28-14-16-8-6-5-7-9-16/h5-13,19,21H,3-4,14-15H2,1-2H3,(H,24,25)/t19?,21-/m0/s1
InChIKeyJRSOOWZHPJDAOX-QWAKEFERSA-N
XLogP3.79
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-(4-benzoylphenoxy)acetate
CID 7839644
[4-[(2-phenoxyacetyl)oxymethyl]phenyl]methyl 2-phenoxyacetate
CID 2362107
benzyl 2-(4-iodophenoxy)acetate
CID 70249415
benzyl 2-[4-(2-aminoacetyl)phenoxy]acetate
CID 67246007
benzyl (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate
CID 139716314
2-ethoxy-3-[4-(2-fluoren-9-ylideneethoxy)phenyl]pentanamide
CID 90967112
benzyl 2-(3-formyl-4-propanoylphenoxy)acetate
CID 58701886
benzyl 4-(3-ethoxypentoxy)benzoate
CID 163788919
ethyl 2-[4-[3-(2-phenylmethoxyethylamino)propanoyl]phenoxy]acetate
CID 110176875
benzyl 4-[2-(4-ethylphenoxy)acetyl]oxybenzoate
CID 19179629
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate
CID 70173354

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]pentanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]pentanoic acid (CID 68854069) is (2S)-2-ethoxy-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]pentanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]pentanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]pentanoic acid is CCO[C@H](C(=O)O)C(CC)c1ccc(OCC(=O)OCc2ccccc2)cc1.
What is the InChIKey of (2S)-2-ethoxy-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]pentanoic acid?
The InChIKey is JRSOOWZHPJDAOX-QWAKEFERSA-N. The full InChI is InChI=1S/C22H26O6/c1-3-19(21(22(24)25)26-4-2)17-10-12-18(13-11-17)27-15-20(23)28-14-16-8-6-5-7-9-16/h5-13,19,21H,3-4,14-15H2,1-2H3,(H,24,25)/t19?,21-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]pentanoic acid?
(2S)-2-ethoxy-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]pentanoic acid has a molecular weight of 386.44 g/mol, XLogP of 3.79, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]pentanoic acid is sourced from PubChem (CID 68854069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).