3-[3,4-dimethyl-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid

C16H23NO3 — CID 82321017

IUPAC3-[3,4-dimethyl-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid
SMILESCc1ccc(N(CC(C)C(=O)O)C(=O)C(C)C)cc1C
InChIInChI=1S/C16H23NO3/c1-10(2)15(18)17(9-13(5)16(19)20)14-7-6-11(3)12(4)8-14/h6-8,10,13H,9H2,1-5H3,(H,19,20)
InChIKeyPYQJLROVIMLWAV-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.01
Rot. Bonds5

About 3-[3,4-dimethyl-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid

3-[3,4-dimethyl-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid (PubChem CID 82321017) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-[3,4-dimethyl-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3,4-dimethyl-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid
PubChem CID82321017
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-[3,4-dimethyl-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid
SMILESCc1ccc(N(CC(C)C(=O)O)C(=O)C(C)C)cc1C
InChIInChI=1S/C16H23NO3/c1-10(2)15(18)17(9-13(5)16(19)20)14-7-6-11(3)12(4)8-14/h6-8,10,13H,9H2,1-5H3,(H,19,20)
InChIKeyPYQJLROVIMLWAV-UHFFFAOYSA-N
XLogP3.01
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-[N-(2-methylpropanoyl)-4-propan-2-ylanilino]propanoic acid
CID 82321032
2-methyl-3-[N-(2-methylpropanoyl)-3-methylsulfanylanilino]propanoic acid
CID 82321053
3-(N-acetyl-3-chloro-4-methylanilino)-2-methylpropanoic acid
CID 82320541
3-[3-chloro-N-(cyclopropanecarbonyl)-4-methylanilino]-2-methylpropanoic acid
CID 82321286
3-[2-methoxy-5-methyl-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid
CID 82321051
2-methyl-3-[2-methylpropanoyl-(4-methyl-2-pyridinyl)amino]propanoic acid
CID 82321055
3-[2,4-difluoro-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid
CID 82321057
3-[cyclopropyl-(3,4-dimethylbenzoyl)amino]-2-methylpropanoic acid
CID 82325036
3-amino-N-(3,4-dimethylphenyl)-N,2-dimethylpropanamide
CID 83535959
2-methyl-3-[2-methylpropanoyl(1H-1,2,4-triazol-5-yl)amino]propanoic acid
CID 82321065
(2R)-3-(3,4-dimethylphenyl)-2-methylpropanoic acid
CID 94240670
3-(N-acetyl-3,5-dimethylanilino)-2-methylpropanoic acid
CID 82320537

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-dimethyl-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid?
The IUPAC name of 3-[3,4-dimethyl-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid (CID 82321017) is 3-[3,4-dimethyl-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3,4-dimethyl-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3,4-dimethyl-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid is Cc1ccc(N(CC(C)C(=O)O)C(=O)C(C)C)cc1C.
What is the InChIKey of 3-[3,4-dimethyl-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid?
The InChIKey is PYQJLROVIMLWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-10(2)15(18)17(9-13(5)16(19)20)14-7-6-11(3)12(4)8-14/h6-8,10,13H,9H2,1-5H3,(H,19,20).
What are the key properties of 3-[3,4-dimethyl-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid?
3-[3,4-dimethyl-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid has a molecular weight of 277.36 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-dimethyl-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid is sourced from PubChem (CID 82321017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).