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

C34H51NO4 — CID 142901586

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

2-[[4-[3-[4-(3-ethyl-3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoic acid (PubChem CID 142901586) has the molecular formula C34H51NO4 and a molecular weight of 537.79 g/mol. Its IUPAC name is 2-[[4-[3-[4-(3-ethyl-3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[4-(3-ethyl-3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoic acid
• PubChem CID: 142901586
• Molecular Formula: C34H51NO4
• Molecular Weight: 537.79 g/mol
• Exact Mass: 537.38
• IUPAC Name: 2-[[4-[3-[4-(3-ethyl-3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoic acid
• SMILES: CCC(CC)(c1ccc(CCC(O)(CC)C(C)(C)C)c(C)c1)c1ccc(C(=O)N(C)C(C)(C)C(=O)O)c(C)c1
• InChI: InChI=1S/C34H51NO4/c1-12-33(13-2,26-16-15-25(23(4)21-26)19-20-34(39,14-3)31(6,7)8)27-17-18-28(24(5)22-27)29(36)35(11)32(9,10)30(37)38/h15-18,21-22,39H,12-14,19-20H2,1-11H3,(H,37,38)
• InChIKey: VALGESWDGHNIKX-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 77.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.79
LogP ≤ 5	7.46
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-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoic acid?

The IUPAC name of 2-[[4-[3-[4-(3-ethyl-3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoic acid (CID 142901586) is 2-[[4-[3-[4-(3-ethyl-3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoic acid.

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

The canonical SMILES for 2-[[4-[3-[4-(3-ethyl-3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoic acid is CCC(CC)(c1ccc(CCC(O)(CC)C(C)(C)C)c(C)c1)c1ccc(C(=O)N(C)C(C)(C)C(=O)O)c(C)c1.

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

The InChIKey is VALGESWDGHNIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51NO4/c1-12-33(13-2,26-16-15-25(23(4)21-26)19-20-34(39,14-3)31(6,7)8)27-17-18-28(24(5)22-27)29(36)35(11)32(9,10)30(37)38/h15-18,21-22,39H,12-14,19-20H2,1-11H3,(H,37,38).

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

2-[[4-[3-[4-(3-ethyl-3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 537.79 g/mol, XLogP of 7.46, 11 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-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 142901586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).