[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

C26H29NO4 — CID 8952507

About [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 8952507) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

• Compound Name: [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
• PubChem CID: 8952507
• Molecular Formula: C26H29NO4
• Molecular Weight: 419.52 g/mol
• Exact Mass: 419.21
• IUPAC Name: [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
• SMILES: COc1ccc2cc([C@H](C)C(=O)O[C@@H](C)C(=O)Nc3c(C)cc(C)cc3C)ccc2c1
• InChI: InChI=1S/C26H29NO4/c1-15-11-16(2)24(17(3)12-15)27-25(28)19(5)31-26(29)18(4)20-7-8-22-14-23(30-6)10-9-21(22)13-20/h7-14,18-19H,1-6H3,(H,27,28)/t18-,19-/m0/s1
• InChIKey: XSKVBFCAPPRDDX-OALUTQOASA-N
• XLogP: 5.45
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.52
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?

The IUPAC name of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (CID 8952507) is [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.

What is the SMILES notation for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?

The canonical SMILES for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is COc1ccc2cc([C@H](C)C(=O)O[C@@H](C)C(=O)Nc3c(C)cc(C)cc3C)ccc2c1.

What is the InChIKey of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?

The InChIKey is XSKVBFCAPPRDDX-OALUTQOASA-N. The full InChI is InChI=1S/C26H29NO4/c1-15-11-16(2)24(17(3)12-15)27-25(28)19(5)31-26(29)18(4)20-7-8-22-14-23(30-6)10-9-21(22)13-20/h7-14,18-19H,1-6H3,(H,27,28)/t18-,19-/m0/s1.

What are the key properties of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?

[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 419.52 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 8952507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).