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

C33H49NO4 — CID 10436821

IUPAC2-[[4-[3-[4-(3-ethyl-3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid
SMILESCCC(CC)(c1ccc(CCC(O)(CC)C(C)(C)C)c(C)c1)c1ccc(C(=O)NC(C)(C)C(=O)O)c(C)c1
InChIInChI=1S/C33H49NO4/c1-11-32(12-2,26-16-17-27(23(5)21-26)28(35)34-31(9,10)29(36)37)25-15-14-24(22(4)20-25)18-19-33(38,13-3)30(6,7)8/h14-17,20-21,38H,11-13,18-19H2,1-10H3,(H,34,35)(H,36,37)
InChIKeyICIYWPPXBKLLKX-UHFFFAOYSA-N
MW523.76 g/mol
LogP7.12
Rot. Bonds11

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

2-[[4-[3-[4-(3-ethyl-3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid (PubChem CID 10436821) has the molecular formula C33H49NO4 and a molecular weight of 523.76 g/mol. Its IUPAC name is 2-[[4-[3-[4-(3-ethyl-3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[3-[4-(3-ethyl-3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid
PubChem CID10436821
Molecular FormulaC33H49NO4
Molecular Weight523.76 g/mol
Exact Mass523.37
IUPAC Name2-[[4-[3-[4-(3-ethyl-3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid
SMILESCCC(CC)(c1ccc(CCC(O)(CC)C(C)(C)C)c(C)c1)c1ccc(C(=O)NC(C)(C)C(=O)O)c(C)c1
InChIInChI=1S/C33H49NO4/c1-11-32(12-2,26-16-17-27(23(5)21-26)28(35)34-31(9,10)29(36)37)25-15-14-24(22(4)20-25)18-19-33(38,13-3)30(6,7)8/h14-17,20-21,38H,11-13,18-19H2,1-10H3,(H,34,35)(H,36,37)
InChIKeyICIYWPPXBKLLKX-UHFFFAOYSA-N
XLogP7.12
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.76
LogP ≤ 57.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[4-[3-[4-(3-ethyl-3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]amino]-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]amino]-2-methylpropanoic acid (CID 10436821) is 2-[[4-[3-[4-(3-ethyl-3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-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]amino]-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]amino]-2-methylpropanoic acid is CCC(CC)(c1ccc(CCC(O)(CC)C(C)(C)C)c(C)c1)c1ccc(C(=O)NC(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]amino]-2-methylpropanoic acid?
The InChIKey is ICIYWPPXBKLLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49NO4/c1-11-32(12-2,26-16-17-27(23(5)21-26)28(35)34-31(9,10)29(36)37)25-15-14-24(22(4)20-25)18-19-33(38,13-3)30(6,7)8/h14-17,20-21,38H,11-13,18-19H2,1-10H3,(H,34,35)(H,36,37).
What are the key properties of 2-[[4-[3-[4-(3-ethyl-3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid?
2-[[4-[3-[4-(3-ethyl-3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid has a molecular weight of 523.76 g/mol, XLogP of 7.12, 11 rotatable bonds, 3 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]amino]-2-methylpropanoic acid is sourced from PubChem (CID 10436821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).