2-methyl-2-[4-(2,3,3-trimethylbutanoylamino)phenyl]propanoic acid

C17H25NO3 — CID 120688065

IUPAC2-methyl-2-[4-(2,3,3-trimethylbutanoylamino)phenyl]propanoic acid
SMILESCC(C(=O)Nc1ccc(C(C)(C)C(=O)O)cc1)C(C)(C)C
InChIInChI=1S/C17H25NO3/c1-11(16(2,3)4)14(19)18-13-9-7-12(8-10-13)17(5,6)15(20)21/h7-11H,1-6H3,(H,18,19)(H,20,21)
InChIKeyFZLGDJLTVBJWQW-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.67
Rot. Bonds4

About 2-methyl-2-[4-(2,3,3-trimethylbutanoylamino)phenyl]propanoic acid

2-methyl-2-[4-(2,3,3-trimethylbutanoylamino)phenyl]propanoic acid (PubChem CID 120688065) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-methyl-2-[4-(2,3,3-trimethylbutanoylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-(2,3,3-trimethylbutanoylamino)phenyl]propanoic acid
PubChem CID120688065
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-methyl-2-[4-(2,3,3-trimethylbutanoylamino)phenyl]propanoic acid
SMILESCC(C(=O)Nc1ccc(C(C)(C)C(=O)O)cc1)C(C)(C)C
InChIInChI=1S/C17H25NO3/c1-11(16(2,3)4)14(19)18-13-9-7-12(8-10-13)17(5,6)15(20)21/h7-11H,1-6H3,(H,18,19)(H,20,21)
InChIKeyFZLGDJLTVBJWQW-UHFFFAOYSA-N
XLogP3.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-aminophenyl)-2,3,3-trimethylbutanamide
CID 89148503
2-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]-2-methylpropanoic acid
CID 104903758
2-[4-[[2-hydroxypropyl(methyl)carbamoyl]amino]phenyl]-2-methylpropanoic acid
CID 80549715
2-[4-[(2-methoxy-2-phenylacetyl)amino]phenyl]-2-methylpropanoic acid
CID 119253867
2-methyl-2-[4-(2-methylpropylcarbamoylamino)phenyl]propanoic acid
CID 80555855
2-methyl-2-[4-(2-phenylmethoxypropanoylamino)phenyl]propanoic acid
CID 119253847
2-[4-[2-(5-bromothiophen-2-yl)propanoylamino]phenyl]-2-methylpropanoic acid
CID 119254288
2-[4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]phenyl]-2-methylpropanoic acid
CID 80548980
N-(3-hydroxyphenyl)-2,3,3-trimethylbutanamide
CID 70969144
2-methyl-2-[4-(prop-2-ynylcarbamoylamino)phenyl]propanoic acid
CID 80555782
N-(4-carbamimidoylphenyl)-2,3,3-trimethylbutanamide
CID 143855441
2-[4-[(2-ethylbenzoyl)amino]phenyl]-2-methylpropanoic acid
CID 120528707

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(2,3,3-trimethylbutanoylamino)phenyl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-(2,3,3-trimethylbutanoylamino)phenyl]propanoic acid (CID 120688065) is 2-methyl-2-[4-(2,3,3-trimethylbutanoylamino)phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-(2,3,3-trimethylbutanoylamino)phenyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-(2,3,3-trimethylbutanoylamino)phenyl]propanoic acid is CC(C(=O)Nc1ccc(C(C)(C)C(=O)O)cc1)C(C)(C)C.
What is the InChIKey of 2-methyl-2-[4-(2,3,3-trimethylbutanoylamino)phenyl]propanoic acid?
The InChIKey is FZLGDJLTVBJWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-11(16(2,3)4)14(19)18-13-9-7-12(8-10-13)17(5,6)15(20)21/h7-11H,1-6H3,(H,18,19)(H,20,21).
What are the key properties of 2-methyl-2-[4-(2,3,3-trimethylbutanoylamino)phenyl]propanoic acid?
2-methyl-2-[4-(2,3,3-trimethylbutanoylamino)phenyl]propanoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(2,3,3-trimethylbutanoylamino)phenyl]propanoic acid is sourced from PubChem (CID 120688065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).