(4S)-5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)-3,4-dihydro-2H-pyridine-4-carboxylic acid

C30H34N2O6 — CID 58977498

About (4S)-5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)-3,4-dihydro-2H-pyridine-4-carboxylic acid

(4S)-5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)-3,4-dihydro-2H-pyridine-4-carboxylic acid (PubChem CID 58977498) has the molecular formula C30H34N2O6 and a molecular weight of 518.61 g/mol. Its IUPAC name is (4S)-5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)-3,4-dihydro-2H-pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)-3,4-dihydro-2H-pyridine-4-carboxylic acid
• PubChem CID: 58977498
• Molecular Formula: C30H34N2O6
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.24
• IUPAC Name: (4S)-5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)-3,4-dihydro-2H-pyridine-4-carboxylic acid
• SMILES: Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC2=CN(C(=O)OCC(C)C)CC[C@@H]2C(=O)O)c1
• InChI: InChI=1S/C30H34N2O6/c1-20(2)19-37-30(35)32-14-12-26(29(33)34)24(18-32)16-22-8-7-11-25(17-22)36-15-13-27-21(3)38-28(31-27)23-9-5-4-6-10-23/h4-11,17-18,20,26H,12-16,19H2,1-3H3,(H,33,34)/t26-/m0/s1
• InChIKey: NOVRKZNBTPUNRI-SANMLTNESA-N
• XLogP: 5.90
• TPSA: 102.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)-3,4-dihydro-2H-pyridine-4-carboxylic acid?

The IUPAC name of (4S)-5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)-3,4-dihydro-2H-pyridine-4-carboxylic acid (CID 58977498) is (4S)-5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)-3,4-dihydro-2H-pyridine-4-carboxylic acid.

What is the SMILES notation for (4S)-5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)-3,4-dihydro-2H-pyridine-4-carboxylic acid?

The canonical SMILES for (4S)-5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)-3,4-dihydro-2H-pyridine-4-carboxylic acid is Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC2=CN(C(=O)OCC(C)C)CC[C@@H]2C(=O)O)c1.

What is the InChIKey of (4S)-5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)-3,4-dihydro-2H-pyridine-4-carboxylic acid?

The InChIKey is NOVRKZNBTPUNRI-SANMLTNESA-N. The full InChI is InChI=1S/C30H34N2O6/c1-20(2)19-37-30(35)32-14-12-26(29(33)34)24(18-32)16-22-8-7-11-25(17-22)36-15-13-27-21(3)38-28(31-27)23-9-5-4-6-10-23/h4-11,17-18,20,26H,12-16,19H2,1-3H3,(H,33,34)/t26-/m0/s1.

What are the key properties of (4S)-5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)-3,4-dihydro-2H-pyridine-4-carboxylic acid?

(4S)-5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)-3,4-dihydro-2H-pyridine-4-carboxylic acid has a molecular weight of 518.61 g/mol, XLogP of 5.90, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)-3,4-dihydro-2H-pyridine-4-carboxylic acid is sourced from PubChem (CID 58977498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).