2-[2-(4-tert-butylphenyl)propyl]-2-methyl-4-(propan-2-ylcarbamoyl)hexanoic acid

C24H39NO3 — CID 155645513

IUPAC2-[2-(4-tert-butylphenyl)propyl]-2-methyl-4-(propan-2-ylcarbamoyl)hexanoic acid
SMILESCCC(CC(C)(CC(C)c1ccc(C(C)(C)C)cc1)C(=O)O)C(=O)NC(C)C
InChIInChI=1S/C24H39NO3/c1-9-18(21(26)25-16(2)3)15-24(8,22(27)28)14-17(4)19-10-12-20(13-11-19)23(5,6)7/h10-13,16-18H,9,14-15H2,1-8H3,(H,25,26)(H,27,28)
InChIKeyOOXJIQILJBSFGK-UHFFFAOYSA-N
MW389.58 g/mol
LogP5.51
Rot. Bonds9

About 2-[2-(4-tert-butylphenyl)propyl]-2-methyl-4-(propan-2-ylcarbamoyl)hexanoic acid

2-[2-(4-tert-butylphenyl)propyl]-2-methyl-4-(propan-2-ylcarbamoyl)hexanoic acid (PubChem CID 155645513) has the molecular formula C24H39NO3 and a molecular weight of 389.58 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)propyl]-2-methyl-4-(propan-2-ylcarbamoyl)hexanoic acid.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenyl)propyl]-2-methyl-4-(propan-2-ylcarbamoyl)hexanoic acid
PubChem CID155645513
Molecular FormulaC24H39NO3
Molecular Weight389.58 g/mol
Exact Mass389.29
IUPAC Name2-[2-(4-tert-butylphenyl)propyl]-2-methyl-4-(propan-2-ylcarbamoyl)hexanoic acid
SMILESCCC(CC(C)(CC(C)c1ccc(C(C)(C)C)cc1)C(=O)O)C(=O)NC(C)C
InChIInChI=1S/C24H39NO3/c1-9-18(21(26)25-16(2)3)15-24(8,22(27)28)14-17(4)19-10-12-20(13-11-19)23(5,6)7/h10-13,16-18H,9,14-15H2,1-8H3,(H,25,26)(H,27,28)
InChIKeyOOXJIQILJBSFGK-UHFFFAOYSA-N
XLogP5.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.58
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-2-methyl-4-(4-methylphenyl)pentanoic acid
CID 155645520
1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid
CID 158163672
2-[(4-tert-butylphenyl)methylamino]-N-propan-2-ylpropanamide
CID 115750730
2-ethyl-2-methyl-4-[4-(1,1,1-trifluoropropan-2-yl)phenyl]pentanoic acid
CID 155645487
N-acetyl-2-(4-tert-butylphenyl)butanamide
CID 166549728
1-tert-butyl-4-(4-fluoro-4-methylpentan-2-yl)benzene
CID 24974883
2-[2-(4-butan-2-ylphenyl)propyl]-4-(4-tert-butylphenyl)-N-[3-(dimethylamino)propyl]-2-methylhexanamide
CID 170687350
2-ethyl-2-methyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]pentanoic acid
CID 155645481
2-(4-tert-butylphenoxy)-N-propan-2-ylpropanamide
CID 16620513
2-(butan-2-ylamino)-2-(4-tert-butylphenyl)propanoic acid
CID 61024139
3-[4-(2-ethylbutanoylamino)phenyl]butanoic acid
CID 104501817
4-(4-tert-butylphenyl)-4-hydroxy-2,2-dimethylbutanoic acid
CID 65298089

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)propyl]-2-methyl-4-(propan-2-ylcarbamoyl)hexanoic acid?
The IUPAC name of 2-[2-(4-tert-butylphenyl)propyl]-2-methyl-4-(propan-2-ylcarbamoyl)hexanoic acid (CID 155645513) is 2-[2-(4-tert-butylphenyl)propyl]-2-methyl-4-(propan-2-ylcarbamoyl)hexanoic acid.
What is the SMILES notation for 2-[2-(4-tert-butylphenyl)propyl]-2-methyl-4-(propan-2-ylcarbamoyl)hexanoic acid?
The canonical SMILES for 2-[2-(4-tert-butylphenyl)propyl]-2-methyl-4-(propan-2-ylcarbamoyl)hexanoic acid is CCC(CC(C)(CC(C)c1ccc(C(C)(C)C)cc1)C(=O)O)C(=O)NC(C)C.
What is the InChIKey of 2-[2-(4-tert-butylphenyl)propyl]-2-methyl-4-(propan-2-ylcarbamoyl)hexanoic acid?
The InChIKey is OOXJIQILJBSFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO3/c1-9-18(21(26)25-16(2)3)15-24(8,22(27)28)14-17(4)19-10-12-20(13-11-19)23(5,6)7/h10-13,16-18H,9,14-15H2,1-8H3,(H,25,26)(H,27,28).
What are the key properties of 2-[2-(4-tert-butylphenyl)propyl]-2-methyl-4-(propan-2-ylcarbamoyl)hexanoic acid?
2-[2-(4-tert-butylphenyl)propyl]-2-methyl-4-(propan-2-ylcarbamoyl)hexanoic acid has a molecular weight of 389.58 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenyl)propyl]-2-methyl-4-(propan-2-ylcarbamoyl)hexanoic acid is sourced from PubChem (CID 155645513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).