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

C21H23NO5 — CID 25116487

IUPAC(2S)-2-ethoxy-3-[3-[5-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1cccc(C2=NOC(c3ccc(OC)cc3)C2)c1)C(=O)O
InChIInChI=1S/C21H23NO5/c1-3-26-20(21(23)24)12-14-5-4-6-16(11-14)18-13-19(27-22-18)15-7-9-17(25-2)10-8-15/h4-11,19-20H,3,12-13H2,1-2H3,(H,23,24)/t19?,20-/m0/s1
InChIKeyMHNZLJLTXWIQEE-ANYOKISRSA-N
MW369.42 g/mol
LogP3.59
Rot. Bonds8

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

(2S)-2-ethoxy-3-[3-[5-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid (PubChem CID 25116487) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[3-[5-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[3-[5-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid
PubChem CID25116487
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name(2S)-2-ethoxy-3-[3-[5-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1cccc(C2=NOC(c3ccc(OC)cc3)C2)c1)C(=O)O
InChIInChI=1S/C21H23NO5/c1-3-26-20(21(23)24)12-14-5-4-6-16(11-14)18-13-19(27-22-18)15-7-9-17(25-2)10-8-15/h4-11,19-20H,3,12-13H2,1-2H3,(H,23,24)/t19?,20-/m0/s1
InChIKeyMHNZLJLTXWIQEE-ANYOKISRSA-N
XLogP3.59
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-[3-[5-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-[3-[5-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid (CID 25116487) is (2S)-2-ethoxy-3-[3-[5-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-3-[3-[5-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-[3-[5-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid is CCO[C@@H](Cc1cccc(C2=NOC(c3ccc(OC)cc3)C2)c1)C(=O)O.
What is the InChIKey of (2S)-2-ethoxy-3-[3-[5-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid?
The InChIKey is MHNZLJLTXWIQEE-ANYOKISRSA-N. The full InChI is InChI=1S/C21H23NO5/c1-3-26-20(21(23)24)12-14-5-4-6-16(11-14)18-13-19(27-22-18)15-7-9-17(25-2)10-8-15/h4-11,19-20H,3,12-13H2,1-2H3,(H,23,24)/t19?,20-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-[3-[5-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid?
(2S)-2-ethoxy-3-[3-[5-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid has a molecular weight of 369.42 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-3-[3-[5-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 25116487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).