3-[[2-(4-butylphenyl)acetyl]amino]-2,2-dimethylpropanoic acid

C17H25NO3 — CID 81369144

IUPAC3-[[2-(4-butylphenyl)acetyl]amino]-2,2-dimethylpropanoic acid
SMILESCCCCc1ccc(CC(=O)NCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C17H25NO3/c1-4-5-6-13-7-9-14(10-8-13)11-15(19)18-12-17(2,3)16(20)21/h7-10H,4-6,11-12H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyHPSHOWUEEOWEMZ-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.80
Rot. Bonds8

About 3-[[2-(4-butylphenyl)acetyl]amino]-2,2-dimethylpropanoic acid

3-[[2-(4-butylphenyl)acetyl]amino]-2,2-dimethylpropanoic acid (PubChem CID 81369144) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-[[2-(4-butylphenyl)acetyl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(4-butylphenyl)acetyl]amino]-2,2-dimethylpropanoic acid
PubChem CID81369144
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-[[2-(4-butylphenyl)acetyl]amino]-2,2-dimethylpropanoic acid
SMILESCCCCc1ccc(CC(=O)NCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C17H25NO3/c1-4-5-6-13-7-9-14(10-8-13)11-15(19)18-12-17(2,3)16(20)21/h7-10H,4-6,11-12H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyHPSHOWUEEOWEMZ-UHFFFAOYSA-N
XLogP2.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[2-(4-butylphenyl)acetyl]amino]-2,2-dimethylpropanamide
CID 56813745
2-(4-butylphenyl)-N-(2-hydroxy-2-methylpentyl)acetamide
CID 103712966
2,2-dimethyl-3-(4-phenylbutanoylamino)propanoic acid
CID 81370076
2,2-dimethyl-3-(pentanoylamino)propanoic acid
CID 81367765
2-(4-butylphenyl)-N-(2-methylpropyl)acetamide
CID 60656279
3-[[2-(4-butylphenyl)acetyl]amino]-2-methylpropanoic acid
CID 62674607
(2S)-3-[[2-(4-butylphenyl)acetyl]amino]-2-hydroxypropanoic acid
CID 107832968
2-[2-[[2-(4-butylphenyl)acetyl]amino]ethylsulfanyl]acetic acid
CID 119242608
2-(4-butylphenyl)-N-(2-chloroprop-2-enyl)acetamide
CID 113238577
3-[[2-(2,6-dimethylphenyl)acetyl]amino]-2,2-dimethylpropanoic acid
CID 120687906
2-(4-butylphenyl)-N-(4-hydroxybutyl)acetamide
CID 106843310
2,2-dimethyl-3-[[2-(6-methyl-3-pyridinyl)acetyl]amino]propanoic acid
CID 119249860

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-butylphenyl)acetyl]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[2-(4-butylphenyl)acetyl]amino]-2,2-dimethylpropanoic acid (CID 81369144) is 3-[[2-(4-butylphenyl)acetyl]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[2-(4-butylphenyl)acetyl]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[2-(4-butylphenyl)acetyl]amino]-2,2-dimethylpropanoic acid is CCCCc1ccc(CC(=O)NCC(C)(C)C(=O)O)cc1.
What is the InChIKey of 3-[[2-(4-butylphenyl)acetyl]amino]-2,2-dimethylpropanoic acid?
The InChIKey is HPSHOWUEEOWEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-4-5-6-13-7-9-14(10-8-13)11-15(19)18-12-17(2,3)16(20)21/h7-10H,4-6,11-12H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 3-[[2-(4-butylphenyl)acetyl]amino]-2,2-dimethylpropanoic acid?
3-[[2-(4-butylphenyl)acetyl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 291.39 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-butylphenyl)acetyl]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 81369144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).