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

C24H24N4O3 — CID 11339029

IUPAC(2S)-3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-(triazol-2-yl)propanoic acid
SMILESCc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@@H](C(=O)O)n2nccn2)cc1
InChIInChI=1S/C24H24N4O3/c1-17-21(27-23(31-17)20-7-3-2-4-8-20)9-5-6-18-10-12-19(13-11-18)16-22(24(29)30)28-25-14-15-26-28/h2-4,7-8,10-15,22H,5-6,9,16H2,1H3,(H,29,30)/t22-/m0/s1
InChIKeyMBNINRCJDJMURD-QFIPXVFZSA-N
MW416.48 g/mol
LogP4.29
Rot. Bonds9

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

(2S)-3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-(triazol-2-yl)propanoic acid (PubChem CID 11339029) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is (2S)-3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-(triazol-2-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-(triazol-2-yl)propanoic acid
PubChem CID11339029
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name(2S)-3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-(triazol-2-yl)propanoic acid
SMILESCc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@@H](C(=O)O)n2nccn2)cc1
InChIInChI=1S/C24H24N4O3/c1-17-21(27-23(31-17)20-7-3-2-4-8-20)9-5-6-18-10-12-19(13-11-18)16-22(24(29)30)28-25-14-15-26-28/h2-4,7-8,10-15,22H,5-6,9,16H2,1H3,(H,29,30)/t22-/m0/s1
InChIKeyMBNINRCJDJMURD-QFIPXVFZSA-N
XLogP4.29
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-(triazol-2-yl)propanoic 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-(triazol-2-yl)propanoic acid?
The IUPAC name of (2S)-3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-(triazol-2-yl)propanoic acid (CID 11339029) is (2S)-3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-(triazol-2-yl)propanoic acid.
What is the SMILES notation for (2S)-3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-(triazol-2-yl)propanoic acid?
The canonical SMILES for (2S)-3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-(triazol-2-yl)propanoic acid is Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@@H](C(=O)O)n2nccn2)cc1.
What is the InChIKey of (2S)-3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-(triazol-2-yl)propanoic acid?
The InChIKey is MBNINRCJDJMURD-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-17-21(27-23(31-17)20-7-3-2-4-8-20)9-5-6-18-10-12-19(13-11-18)16-22(24(29)30)28-25-14-15-26-28/h2-4,7-8,10-15,22H,5-6,9,16H2,1H3,(H,29,30)/t22-/m0/s1.
What are the key properties of (2S)-3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-(triazol-2-yl)propanoic acid?
(2S)-3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-(triazol-2-yl)propanoic acid has a molecular weight of 416.48 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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-(triazol-2-yl)propanoic acid is sourced from PubChem (CID 11339029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).