2-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoic acid

C32H47NO4 — CID 11443598

About 2-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoic acid

2-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoic acid (PubChem CID 11443598) has the molecular formula C32H47NO4 and a molecular weight of 509.73 g/mol. Its IUPAC name is 2-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoic acid
• PubChem CID: 11443598
• Molecular Formula: C32H47NO4
• Molecular Weight: 509.73 g/mol
• Exact Mass: 509.35
• IUPAC Name: 2-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoic acid
• SMILES: CCC(O)(CC)CCc1ccc(C(CC)(CC)c2ccc(C(=O)N(C)C(C)(C)C(=O)O)c(C)c2)cc1C
• InChI: InChI=1S/C32H47NO4/c1-10-31(37,11-2)19-18-24-14-15-25(20-22(24)5)32(12-3,13-4)26-16-17-27(23(6)21-26)28(34)33(9)30(7,8)29(35)36/h14-17,20-21,37H,10-13,18-19H2,1-9H3,(H,35,36)
• InChIKey: RWFPRWNNJBZRSN-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 77.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.73
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoic acid?

The IUPAC name of 2-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoic acid (CID 11443598) is 2-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoic acid.

What is the SMILES notation for 2-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoic acid?

The canonical SMILES for 2-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoic acid is CCC(O)(CC)CCc1ccc(C(CC)(CC)c2ccc(C(=O)N(C)C(C)(C)C(=O)O)c(C)c2)cc1C.

What is the InChIKey of 2-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoic acid?

The InChIKey is RWFPRWNNJBZRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47NO4/c1-10-31(37,11-2)19-18-24-14-15-25(20-22(24)5)32(12-3,13-4)26-16-17-27(23(6)21-26)28(34)33(9)30(7,8)29(35)36/h14-17,20-21,37H,10-13,18-19H2,1-9H3,(H,35,36).

What are the key properties of 2-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoic acid?

2-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 509.73 g/mol, XLogP of 6.83, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 11443598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).