(2S)-3-[3-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid

C20H20BrNO4 — CID 25116021

IUPAC(2S)-3-[3-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1cccc(C2=NOC(c3ccc(Br)cc3)C2)c1)C(=O)O
InChIInChI=1S/C20H20BrNO4/c1-2-25-19(20(23)24)11-13-4-3-5-15(10-13)17-12-18(26-22-17)14-6-8-16(21)9-7-14/h3-10,18-19H,2,11-12H2,1H3,(H,23,24)/t18?,19-/m0/s1
InChIKeyYPGXXPHPVGKPLW-GGYWPGCISA-N
MW418.29 g/mol
LogP4.35
Rot. Bonds7

About (2S)-3-[3-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid

(2S)-3-[3-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid (PubChem CID 25116021) has the molecular formula C20H20BrNO4 and a molecular weight of 418.29 g/mol. Its IUPAC name is (2S)-3-[3-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid
PubChem CID25116021
Molecular FormulaC20H20BrNO4
Molecular Weight418.29 g/mol
Exact Mass417.06
IUPAC Name(2S)-3-[3-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1cccc(C2=NOC(c3ccc(Br)cc3)C2)c1)C(=O)O
InChIInChI=1S/C20H20BrNO4/c1-2-25-19(20(23)24)11-13-4-3-5-15(10-13)17-12-18(26-22-17)14-6-8-16(21)9-7-14/h3-10,18-19H,2,11-12H2,1H3,(H,23,24)/t18?,19-/m0/s1
InChIKeyYPGXXPHPVGKPLW-GGYWPGCISA-N
XLogP4.35
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of (2S)-3-[3-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid (CID 25116021) is (2S)-3-[3-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for (2S)-3-[3-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for (2S)-3-[3-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid is CCO[C@@H](Cc1cccc(C2=NOC(c3ccc(Br)cc3)C2)c1)C(=O)O.
What is the InChIKey of (2S)-3-[3-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid?
The InChIKey is YPGXXPHPVGKPLW-GGYWPGCISA-N. The full InChI is InChI=1S/C20H20BrNO4/c1-2-25-19(20(23)24)11-13-4-3-5-15(10-13)17-12-18(26-22-17)14-6-8-16(21)9-7-14/h3-10,18-19H,2,11-12H2,1H3,(H,23,24)/t18?,19-/m0/s1.
What are the key properties of (2S)-3-[3-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid?
(2S)-3-[3-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid has a molecular weight of 418.29 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 25116021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).