3-[N-(2,2-dimethylpropanoyl)-2-methylanilino]-2-methylpropanoic acid

C16H23NO3 — CID 82321121

IUPAC3-[N-(2,2-dimethylpropanoyl)-2-methylanilino]-2-methylpropanoic acid
SMILESCc1ccccc1N(CC(C)C(=O)O)C(=O)C(C)(C)C
InChIInChI=1S/C16H23NO3/c1-11-8-6-7-9-13(11)17(10-12(2)14(18)19)15(20)16(3,4)5/h6-9,12H,10H2,1-5H3,(H,18,19)
InChIKeySSKPZLHHHJIHTP-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.09
Rot. Bonds4

About 3-[N-(2,2-dimethylpropanoyl)-2-methylanilino]-2-methylpropanoic acid

3-[N-(2,2-dimethylpropanoyl)-2-methylanilino]-2-methylpropanoic acid (PubChem CID 82321121) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-[N-(2,2-dimethylpropanoyl)-2-methylanilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[N-(2,2-dimethylpropanoyl)-2-methylanilino]-2-methylpropanoic acid
PubChem CID82321121
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-[N-(2,2-dimethylpropanoyl)-2-methylanilino]-2-methylpropanoic acid
SMILESCc1ccccc1N(CC(C)C(=O)O)C(=O)C(C)(C)C
InChIInChI=1S/C16H23NO3/c1-11-8-6-7-9-13(11)17(10-12(2)14(18)19)15(20)16(3,4)5/h6-9,12H,10H2,1-5H3,(H,18,19)
InChIKeySSKPZLHHHJIHTP-UHFFFAOYSA-N
XLogP3.09
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[N-(2,2-dimethylpropanoyl)-2,3-dimethylanilino]-2-methylpropanoic acid
CID 82321106
3-[N-(2,2-dimethylpropanoyl)-4-fluoroanilino]-2-methylpropanoic acid
CID 82321113
2-methyl-3-(N-(2-methylbenzoyl)anilino)propanoic acid
CID 82321588
(2S)-3-(N-carbamoyl-2-hydroxyanilino)-2-methylpropanoic acid
CID 851678
3-(N-ethyl-2-methylanilino)-2-methyl-3-oxopropanoic acid
CID 114896860
3-(N-(2-methoxyacetyl)-2,3-dimethylanilino)-2-methylpropanoic acid
CID 82321815
3-[N-[(3-fluorophenyl)methyl]-2-methylanilino]-2-methylpropanoic acid
CID 82320080
3-(N-(4-amino-2-methylbutanoyl)-2-methylanilino)propanoic acid
CID 80543975
(2R)-2-(N-ethyl-2-methylanilino)propanoic acid
CID 124509883
2-[[2-(N-ethyl-2-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 43467078
N-ethyl-2-methyl-N-(2-methylphenyl)pentanamide
CID 2890658
(2R)-2-[[ethyl-(2-methylphenyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 80749854

Frequently Asked Questions

What is the IUPAC name of 3-[N-(2,2-dimethylpropanoyl)-2-methylanilino]-2-methylpropanoic acid?
The IUPAC name of 3-[N-(2,2-dimethylpropanoyl)-2-methylanilino]-2-methylpropanoic acid (CID 82321121) is 3-[N-(2,2-dimethylpropanoyl)-2-methylanilino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[N-(2,2-dimethylpropanoyl)-2-methylanilino]-2-methylpropanoic acid?
The canonical SMILES for 3-[N-(2,2-dimethylpropanoyl)-2-methylanilino]-2-methylpropanoic acid is Cc1ccccc1N(CC(C)C(=O)O)C(=O)C(C)(C)C.
What is the InChIKey of 3-[N-(2,2-dimethylpropanoyl)-2-methylanilino]-2-methylpropanoic acid?
The InChIKey is SSKPZLHHHJIHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11-8-6-7-9-13(11)17(10-12(2)14(18)19)15(20)16(3,4)5/h6-9,12H,10H2,1-5H3,(H,18,19).
What are the key properties of 3-[N-(2,2-dimethylpropanoyl)-2-methylanilino]-2-methylpropanoic acid?
3-[N-(2,2-dimethylpropanoyl)-2-methylanilino]-2-methylpropanoic acid has a molecular weight of 277.36 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2,2-dimethylpropanoyl)-2-methylanilino]-2-methylpropanoic acid is sourced from PubChem (CID 82321121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).