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

C21H23NO4 — CID 25116953

IUPAC(2S)-3-[3-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1cccc(C2=NOC(Cc3ccccc3)C2)c1)C(=O)O
InChIInChI=1S/C21H23NO4/c1-2-25-20(21(23)24)13-16-9-6-10-17(11-16)19-14-18(26-22-19)12-15-7-4-3-5-8-15/h3-11,18,20H,2,12-14H2,1H3,(H,23,24)/t18?,20-/m0/s1
InChIKeyRMJMVMTVRSFGAV-IJHRGXPZSA-N
MW353.42 g/mol
LogP3.45
Rot. Bonds8

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

(2S)-3-[3-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-ethoxypropanoic acid (PubChem CID 25116953) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is (2S)-3-[3-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-ethoxypropanoic acid
PubChem CID25116953
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name(2S)-3-[3-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1cccc(C2=NOC(Cc3ccccc3)C2)c1)C(=O)O
InChIInChI=1S/C21H23NO4/c1-2-25-20(21(23)24)13-16-9-6-10-17(11-16)19-14-18(26-22-19)12-15-7-4-3-5-8-15/h3-11,18,20H,2,12-14H2,1H3,(H,23,24)/t18?,20-/m0/s1
InChIKeyRMJMVMTVRSFGAV-IJHRGXPZSA-N
XLogP3.45
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.45
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-benzyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-ethoxypropanoic acid?
The IUPAC name of (2S)-3-[3-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-ethoxypropanoic acid (CID 25116953) is (2S)-3-[3-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for (2S)-3-[3-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for (2S)-3-[3-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-ethoxypropanoic acid is CCO[C@@H](Cc1cccc(C2=NOC(Cc3ccccc3)C2)c1)C(=O)O.
What is the InChIKey of (2S)-3-[3-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-ethoxypropanoic acid?
The InChIKey is RMJMVMTVRSFGAV-IJHRGXPZSA-N. The full InChI is InChI=1S/C21H23NO4/c1-2-25-20(21(23)24)13-16-9-6-10-17(11-16)19-14-18(26-22-19)12-15-7-4-3-5-8-15/h3-11,18,20H,2,12-14H2,1H3,(H,23,24)/t18?,20-/m0/s1.
What are the key properties of (2S)-3-[3-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-ethoxypropanoic acid?
(2S)-3-[3-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-ethoxypropanoic acid has a molecular weight of 353.42 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 25116953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).