(2S)-2-ethoxy-3-[3-[5-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid

C20H21NO5 — CID 25116251

IUPAC(2S)-2-ethoxy-3-[3-[5-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1cccc(C2=NOC(c3ccc(O)cc3)C2)c1)C(=O)O
InChIInChI=1S/C20H21NO5/c1-2-25-19(20(23)24)11-13-4-3-5-15(10-13)17-12-18(26-21-17)14-6-8-16(22)9-7-14/h3-10,18-19,22H,2,11-12H2,1H3,(H,23,24)/t18?,19-/m0/s1
InChIKeyFWRDAAGGAAIUDI-GGYWPGCISA-N
MW355.39 g/mol
LogP3.29
Rot. Bonds7

About (2S)-2-ethoxy-3-[3-[5-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid

(2S)-2-ethoxy-3-[3-[5-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid (PubChem CID 25116251) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[3-[5-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[3-[5-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid
PubChem CID25116251
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name(2S)-2-ethoxy-3-[3-[5-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1cccc(C2=NOC(c3ccc(O)cc3)C2)c1)C(=O)O
InChIInChI=1S/C20H21NO5/c1-2-25-19(20(23)24)11-13-4-3-5-15(10-13)17-12-18(26-21-17)14-6-8-16(22)9-7-14/h3-10,18-19,22H,2,11-12H2,1H3,(H,23,24)/t18?,19-/m0/s1
InChIKeyFWRDAAGGAAIUDI-GGYWPGCISA-N
XLogP3.29
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethoxy-3-[3-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]propanoic acid
CID 25115791
(2S)-3-[3-[5-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid
CID 25117399
ethyl 2-ethoxy-3-[3-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]propanoate
CID 25131512
2-ethoxy-3-(3-methylphenyl)propanoic acid
CID 84722685
5-phenyl-3-[3-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazole
CID 139240735
2-ethoxy-3-phenylpropanoic acid
CID 54403311
3-(3-chlorophenyl)-2-ethoxypropanoic acid
CID 84726077
(2R)-2-ethoxy-3-(3-nitrophenyl)propanoic acid
CID 99870177
2-ethoxy-3-[3-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid
CID 18443601
4-[(5R)-3-methyl-4,5-dihydro-1,2-oxazol-5-yl]phenol
CID 143618145
(5S)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazole
CID 102399279
2-ethoxy-3-[3-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]propanoic acid
CID 25115788

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-[3-[5-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-[3-[5-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid (CID 25116251) is (2S)-2-ethoxy-3-[3-[5-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-3-[3-[5-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-[3-[5-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid is CCO[C@@H](Cc1cccc(C2=NOC(c3ccc(O)cc3)C2)c1)C(=O)O.
What is the InChIKey of (2S)-2-ethoxy-3-[3-[5-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid?
The InChIKey is FWRDAAGGAAIUDI-GGYWPGCISA-N. The full InChI is InChI=1S/C20H21NO5/c1-2-25-19(20(23)24)11-13-4-3-5-15(10-13)17-12-18(26-21-17)14-6-8-16(22)9-7-14/h3-10,18-19,22H,2,11-12H2,1H3,(H,23,24)/t18?,19-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-[3-[5-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid?
(2S)-2-ethoxy-3-[3-[5-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid has a molecular weight of 355.39 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-3-[3-[5-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 25116251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).