3-[[2-(2,5-dimethylphenyl)acetyl]amino]-2,2,3-trimethylbutanoic acid

C17H25NO3 — CID 65261589

IUPAC3-[[2-(2,5-dimethylphenyl)acetyl]amino]-2,2,3-trimethylbutanoic acid
SMILESCc1ccc(C)c(CC(=O)NC(C)(C)C(C)(C)C(=O)O)c1
InChIInChI=1S/C17H25NO3/c1-11-7-8-12(2)13(9-11)10-14(19)18-17(5,6)16(3,4)15(20)21/h7-9H,10H2,1-6H3,(H,18,19)(H,20,21)
InChIKeyYLJAUUXNFBRJCC-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.85
Rot. Bonds5

About 3-[[2-(2,5-dimethylphenyl)acetyl]amino]-2,2,3-trimethylbutanoic acid

3-[[2-(2,5-dimethylphenyl)acetyl]amino]-2,2,3-trimethylbutanoic acid (PubChem CID 65261589) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-[[2-(2,5-dimethylphenyl)acetyl]amino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[[2-(2,5-dimethylphenyl)acetyl]amino]-2,2,3-trimethylbutanoic acid
PubChem CID65261589
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-[[2-(2,5-dimethylphenyl)acetyl]amino]-2,2,3-trimethylbutanoic acid
SMILESCc1ccc(C)c(CC(=O)NC(C)(C)C(C)(C)C(=O)O)c1
InChIInChI=1S/C17H25NO3/c1-11-7-8-12(2)13(9-11)10-14(19)18-17(5,6)16(3,4)15(20)21/h7-9H,10H2,1-6H3,(H,18,19)(H,20,21)
InChIKeyYLJAUUXNFBRJCC-UHFFFAOYSA-N
XLogP2.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,3-trimethyl-3-[[2-(3-methylphenyl)acetyl]amino]butanoic acid
CID 65261339
N-(1-bromo-2-methylpropan-2-yl)-2-(2,5-dimethylphenyl)acetamide
CID 114308151
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-(2,5-dimethylphenyl)acetamide
CID 107845976
(2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 62538832
(2,5-dimethylphenyl)methylcarbamic acid
CID 67570724
2-[(2,5-dimethylphenyl)methylsulfonyl]-2-methylpropanoic acid
CID 81229221
(2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]propanoic acid
CID 62538173
3-[[2-(3-aminophenyl)acetyl]amino]-2,2,3-trimethylbutanoic acid
CID 65350217
3-[[2-(3-chlorophenyl)acetyl]amino]-2,2,3-trimethylbutanoic acid
CID 65261502
2-(2,5-dimethylphenyl)-N-(2,4,6-trimethylphenyl)acetamide
CID 38020341
N-(2-amino-2-ethylbutyl)-2-(2,5-dimethylphenyl)acetamide;hydrochloride
CID 119643056
N-(2,2-difluoro-3-hydroxypropyl)-2-(2,5-dimethylphenyl)acetamide
CID 113462787

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,5-dimethylphenyl)acetyl]amino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[[2-(2,5-dimethylphenyl)acetyl]amino]-2,2,3-trimethylbutanoic acid (CID 65261589) is 3-[[2-(2,5-dimethylphenyl)acetyl]amino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[[2-(2,5-dimethylphenyl)acetyl]amino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[[2-(2,5-dimethylphenyl)acetyl]amino]-2,2,3-trimethylbutanoic acid is Cc1ccc(C)c(CC(=O)NC(C)(C)C(C)(C)C(=O)O)c1.
What is the InChIKey of 3-[[2-(2,5-dimethylphenyl)acetyl]amino]-2,2,3-trimethylbutanoic acid?
The InChIKey is YLJAUUXNFBRJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-11-7-8-12(2)13(9-11)10-14(19)18-17(5,6)16(3,4)15(20)21/h7-9H,10H2,1-6H3,(H,18,19)(H,20,21).
What are the key properties of 3-[[2-(2,5-dimethylphenyl)acetyl]amino]-2,2,3-trimethylbutanoic acid?
3-[[2-(2,5-dimethylphenyl)acetyl]amino]-2,2,3-trimethylbutanoic acid has a molecular weight of 291.39 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,5-dimethylphenyl)acetyl]amino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 65261589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).