2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid

C29H39FN2O4 — CID 157361275

About 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid

2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid (PubChem CID 157361275) has the molecular formula C29H39FN2O4 and a molecular weight of 498.64 g/mol. Its IUPAC name is 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid
• PubChem CID: 157361275
• Molecular Formula: C29H39FN2O4
• Molecular Weight: 498.64 g/mol
• Exact Mass: 498.29
• IUPAC Name: 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid
• SMILES: Cc1ccc(CC(=O)Nc2cc(OC(C)(C)C(=O)O)ccc2N(CC(C)C)C2CCCCC2)c(F)c1
• InChI: InChI=1S/C29H39FN2O4/c1-19(2)18-32(22-9-7-6-8-10-22)26-14-13-23(36-29(4,5)28(34)35)17-25(26)31-27(33)16-21-12-11-20(3)15-24(21)30/h11-15,17,19,22H,6-10,16,18H2,1-5H3,(H,31,33)(H,34,35)
• InChIKey: MJTMNOADYKHFED-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.64
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid (CID 157361275) is 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid is Cc1ccc(CC(=O)Nc2cc(OC(C)(C)C(=O)O)ccc2N(CC(C)C)C2CCCCC2)c(F)c1.

What is the InChIKey of 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid?

The InChIKey is MJTMNOADYKHFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN2O4/c1-19(2)18-32(22-9-7-6-8-10-22)26-14-13-23(36-29(4,5)28(34)35)17-25(26)31-27(33)16-21-12-11-20(3)15-24(21)30/h11-15,17,19,22H,6-10,16,18H2,1-5H3,(H,31,33)(H,34,35).

What are the key properties of 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid?

2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid has a molecular weight of 498.64 g/mol, XLogP of 6.35, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 157361275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).