(2S)-3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyrrol-1-ylpropanoic acid

C26H26N2O3 — CID 24963031

IUPAC(2S)-3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyrrol-1-ylpropanoic acid
SMILESCc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1
InChIInChI=1S/C26H26N2O3/c1-19-23(27-25(31-19)22-9-3-2-4-10-22)11-7-8-20-12-14-21(15-13-20)18-24(26(29)30)28-16-5-6-17-28/h2-6,9-10,12-17,24H,7-8,11,18H2,1H3,(H,29,30)/t24-/m0/s1
InChIKeyQPJVYLQOALFBLJ-DEOSSOPVSA-N
MW414.51 g/mol
LogP5.50
Rot. Bonds9

About (2S)-3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyrrol-1-ylpropanoic acid

(2S)-3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyrrol-1-ylpropanoic acid (PubChem CID 24963031) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is (2S)-3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyrrol-1-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyrrol-1-ylpropanoic acid
PubChem CID24963031
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name(2S)-3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyrrol-1-ylpropanoic acid
SMILESCc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1
InChIInChI=1S/C26H26N2O3/c1-19-23(27-25(31-19)22-9-3-2-4-10-22)11-7-8-20-12-14-21(15-13-20)18-24(26(29)30)28-16-5-6-17-28/h2-6,9-10,12-17,24H,7-8,11,18H2,1H3,(H,29,30)/t24-/m0/s1
InChIKeyQPJVYLQOALFBLJ-DEOSSOPVSA-N
XLogP5.50
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyrrol-1-ylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyrrol-1-ylpropanoic acid?
The IUPAC name of (2S)-3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyrrol-1-ylpropanoic acid (CID 24963031) is (2S)-3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyrrol-1-ylpropanoic acid.
What is the SMILES notation for (2S)-3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyrrol-1-ylpropanoic acid?
The canonical SMILES for (2S)-3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyrrol-1-ylpropanoic acid is Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1.
What is the InChIKey of (2S)-3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyrrol-1-ylpropanoic acid?
The InChIKey is QPJVYLQOALFBLJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-19-23(27-25(31-19)22-9-3-2-4-10-22)11-7-8-20-12-14-21(15-13-20)18-24(26(29)30)28-16-5-6-17-28/h2-6,9-10,12-17,24H,7-8,11,18H2,1H3,(H,29,30)/t24-/m0/s1.
What are the key properties of (2S)-3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyrrol-1-ylpropanoic acid?
(2S)-3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyrrol-1-ylpropanoic acid has a molecular weight of 414.51 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyrrol-1-ylpropanoic acid is sourced from PubChem (CID 24963031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).