(3S)-3-[4-[[2-methyl-5-(4-methylphenyl)furan-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid

C25H23NO5 — CID 24897890

About (3S)-3-[4-[[2-methyl-5-(4-methylphenyl)furan-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid

(3S)-3-[4-[[2-methyl-5-(4-methylphenyl)furan-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid (PubChem CID 24897890) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is (3S)-3-[4-[[2-methyl-5-(4-methylphenyl)furan-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[4-[[2-methyl-5-(4-methylphenyl)furan-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
• PubChem CID: 24897890
• Molecular Formula: C25H23NO5
• Molecular Weight: 417.46 g/mol
• Exact Mass: 417.16
• IUPAC Name: (3S)-3-[4-[[2-methyl-5-(4-methylphenyl)furan-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
• SMILES: Cc1ccc(-c2cc(COc3ccc([C@H](CC(=O)O)c4ccon4)cc3)c(C)o2)cc1
• InChI: InChI=1S/C25H23NO5/c1-16-3-5-19(6-4-16)24-13-20(17(2)31-24)15-29-21-9-7-18(8-10-21)22(14-25(27)28)23-11-12-30-26-23/h3-13,22H,14-15H2,1-2H3,(H,27,28)/t22-/m0/s1
• InChIKey: OWKTZDRSHIZZOF-QFIPXVFZSA-N
• XLogP: 5.74
• TPSA: 85.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.46
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[2-methyl-5-(4-methylphenyl)furan-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid?

The IUPAC name of (3S)-3-[4-[[2-methyl-5-(4-methylphenyl)furan-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid (CID 24897890) is (3S)-3-[4-[[2-methyl-5-(4-methylphenyl)furan-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid.

What is the SMILES notation for (3S)-3-[4-[[2-methyl-5-(4-methylphenyl)furan-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid?

The canonical SMILES for (3S)-3-[4-[[2-methyl-5-(4-methylphenyl)furan-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid is Cc1ccc(-c2cc(COc3ccc([C@H](CC(=O)O)c4ccon4)cc3)c(C)o2)cc1.

What is the InChIKey of (3S)-3-[4-[[2-methyl-5-(4-methylphenyl)furan-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid?

The InChIKey is OWKTZDRSHIZZOF-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H23NO5/c1-16-3-5-19(6-4-16)24-13-20(17(2)31-24)15-29-21-9-7-18(8-10-21)22(14-25(27)28)23-11-12-30-26-23/h3-13,22H,14-15H2,1-2H3,(H,27,28)/t22-/m0/s1.

What are the key properties of (3S)-3-[4-[[2-methyl-5-(4-methylphenyl)furan-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid?

(3S)-3-[4-[[2-methyl-5-(4-methylphenyl)furan-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid has a molecular weight of 417.46 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[[2-methyl-5-(4-methylphenyl)furan-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid is sourced from PubChem (CID 24897890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).