2-[[4-[3-[4-(3-ethyl-3-hydroxy-4,4-dimethylpent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid

C32H43NO4 — CID 142923389

About 2-[[4-[3-[4-(3-ethyl-3-hydroxy-4,4-dimethylpent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid

2-[[4-[3-[4-(3-ethyl-3-hydroxy-4,4-dimethylpent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid (PubChem CID 142923389) has the molecular formula C32H43NO4 and a molecular weight of 505.70 g/mol. Its IUPAC name is 2-[[4-[3-[4-(3-ethyl-3-hydroxy-4,4-dimethylpent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[4-(3-ethyl-3-hydroxy-4,4-dimethylpent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid
• PubChem CID: 142923389
• Molecular Formula: C32H43NO4
• Molecular Weight: 505.70 g/mol
• Exact Mass: 505.32
• IUPAC Name: 2-[[4-[3-[4-(3-ethyl-3-hydroxy-4,4-dimethylpent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid
• SMILES: CCC(CC)(c1ccc(C#CC(O)(CC)C(C)(C)C)c(C)c1)c1ccc(C(=O)N(C)CC(=O)O)c(C)c1
• InChI: InChI=1S/C32H43NO4/c1-10-31(11-2,26-15-16-27(23(5)20-26)29(36)33(9)21-28(34)35)25-14-13-24(22(4)19-25)17-18-32(37,12-3)30(6,7)8/h13-16,19-20,37H,10-12,21H2,1-9H3,(H,34,35)
• InChIKey: FZEZWVUDEWJIPG-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 77.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.70
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[4-(3-ethyl-3-hydroxy-4,4-dimethylpent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid?

The IUPAC name of 2-[[4-[3-[4-(3-ethyl-3-hydroxy-4,4-dimethylpent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid (CID 142923389) is 2-[[4-[3-[4-(3-ethyl-3-hydroxy-4,4-dimethylpent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid.

What is the SMILES notation for 2-[[4-[3-[4-(3-ethyl-3-hydroxy-4,4-dimethylpent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid?

The canonical SMILES for 2-[[4-[3-[4-(3-ethyl-3-hydroxy-4,4-dimethylpent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid is CCC(CC)(c1ccc(C#CC(O)(CC)C(C)(C)C)c(C)c1)c1ccc(C(=O)N(C)CC(=O)O)c(C)c1.

What is the InChIKey of 2-[[4-[3-[4-(3-ethyl-3-hydroxy-4,4-dimethylpent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid?

The InChIKey is FZEZWVUDEWJIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43NO4/c1-10-31(11-2,26-15-16-27(23(5)20-26)29(36)33(9)21-28(34)35)25-14-13-24(22(4)19-25)17-18-32(37,12-3)30(6,7)8/h13-16,19-20,37H,10-12,21H2,1-9H3,(H,34,35).

What are the key properties of 2-[[4-[3-[4-(3-ethyl-3-hydroxy-4,4-dimethylpent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid?

2-[[4-[3-[4-(3-ethyl-3-hydroxy-4,4-dimethylpent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid has a molecular weight of 505.70 g/mol, XLogP of 6.10, 8 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-dimethylpent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid is sourced from PubChem (CID 142923389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).