methyl (2S,3S)-1-(4-methoxyphenyl)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxoazetidine-2-carboxylate

C31H30N2O6 — CID 59026451

About methyl (2S,3S)-1-(4-methoxyphenyl)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxoazetidine-2-carboxylate

methyl (2S,3S)-1-(4-methoxyphenyl)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxoazetidine-2-carboxylate (PubChem CID 59026451) has the molecular formula C31H30N2O6 and a molecular weight of 526.59 g/mol. Its IUPAC name is methyl (2S,3S)-1-(4-methoxyphenyl)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxoazetidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S)-1-(4-methoxyphenyl)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxoazetidine-2-carboxylate
• PubChem CID: 59026451
• Molecular Formula: C31H30N2O6
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.21
• IUPAC Name: methyl (2S,3S)-1-(4-methoxyphenyl)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxoazetidine-2-carboxylate
• SMILES: COC(=O)[C@@H]1[C@H](Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)C(=O)N1c1ccc(OC)cc1
• InChI: InChI=1S/C31H30N2O6/c1-20-27(32-29(39-20)22-9-5-4-6-10-22)16-17-38-25-11-7-8-21(18-25)19-26-28(31(35)37-3)33(30(26)34)23-12-14-24(36-2)15-13-23/h4-15,18,26,28H,16-17,19H2,1-3H3/t26-,28-/m0/s1
• InChIKey: AVQLXAKSVVAXAJ-XCZPVHLTSA-N
• XLogP: 5.03
• TPSA: 91.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-1-(4-methoxyphenyl)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxoazetidine-2-carboxylate?

The IUPAC name of methyl (2S,3S)-1-(4-methoxyphenyl)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxoazetidine-2-carboxylate (CID 59026451) is methyl (2S,3S)-1-(4-methoxyphenyl)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxoazetidine-2-carboxylate.

What is the SMILES notation for methyl (2S,3S)-1-(4-methoxyphenyl)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxoazetidine-2-carboxylate?

The canonical SMILES for methyl (2S,3S)-1-(4-methoxyphenyl)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxoazetidine-2-carboxylate is COC(=O)[C@@H]1[C@H](Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)C(=O)N1c1ccc(OC)cc1.

What is the InChIKey of methyl (2S,3S)-1-(4-methoxyphenyl)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxoazetidine-2-carboxylate?

The InChIKey is AVQLXAKSVVAXAJ-XCZPVHLTSA-N. The full InChI is InChI=1S/C31H30N2O6/c1-20-27(32-29(39-20)22-9-5-4-6-10-22)16-17-38-25-11-7-8-21(18-25)19-26-28(31(35)37-3)33(30(26)34)23-12-14-24(36-2)15-13-23/h4-15,18,26,28H,16-17,19H2,1-3H3/t26-,28-/m0/s1.

What are the key properties of methyl (2S,3S)-1-(4-methoxyphenyl)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxoazetidine-2-carboxylate?

methyl (2S,3S)-1-(4-methoxyphenyl)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxoazetidine-2-carboxylate has a molecular weight of 526.59 g/mol, XLogP of 5.03, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S)-1-(4-methoxyphenyl)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 59026451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).