3-[3,5-dimethyl-N-(oxolane-2-carbonyl)anilino]-2-methylpropanoic acid

C17H23NO4 — CID 82321467

IUPAC3-[3,5-dimethyl-N-(oxolane-2-carbonyl)anilino]-2-methylpropanoic acid
SMILESCc1cc(C)cc(N(CC(C)C(=O)O)C(=O)C2CCCO2)c1
InChIInChI=1S/C17H23NO4/c1-11-7-12(2)9-14(8-11)18(10-13(3)17(20)21)16(19)15-5-4-6-22-15/h7-9,13,15H,4-6,10H2,1-3H3,(H,20,21)
InChIKeyVOMHTNJPRDBSDW-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.54
Rot. Bonds5

About 3-[3,5-dimethyl-N-(oxolane-2-carbonyl)anilino]-2-methylpropanoic acid

3-[3,5-dimethyl-N-(oxolane-2-carbonyl)anilino]-2-methylpropanoic acid (PubChem CID 82321467) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 3-[3,5-dimethyl-N-(oxolane-2-carbonyl)anilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3,5-dimethyl-N-(oxolane-2-carbonyl)anilino]-2-methylpropanoic acid
PubChem CID82321467
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name3-[3,5-dimethyl-N-(oxolane-2-carbonyl)anilino]-2-methylpropanoic acid
SMILESCc1cc(C)cc(N(CC(C)C(=O)O)C(=O)C2CCCO2)c1
InChIInChI=1S/C17H23NO4/c1-11-7-12(2)9-14(8-11)18(10-13(3)17(20)21)16(19)15-5-4-6-22-15/h7-9,13,15H,4-6,10H2,1-3H3,(H,20,21)
InChIKeyVOMHTNJPRDBSDW-UHFFFAOYSA-N
XLogP2.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[(4-methyl-2-pyridinyl)-(oxolane-2-carbonyl)amino]propanoic acid
CID 82321471
3-[3,5-dimethyl-N-(oxolane-2-carbonyl)anilino]propanoic acid
CID 82321438
(2S)-3-[cyclopropyl-[(2S)-oxolane-2-carbonyl]amino]-2-methylpropanoic acid
CID 95539140
3-(N-acetyl-3,5-dimethylanilino)-2-methylpropanoic acid
CID 82320537
3-[ethyl-[(2R)-oxolane-2-carbonyl]amino]-2-methylpropanoic acid
CID 104855658
3-[2-acetamidoethyl(oxolane-2-carbonyl)amino]-2-methylpropanoic acid
CID 82324305
N-(2-hydroxypropyl)-N-methyloxolane-2-carboxamide
CID 62335321
3-[3-chloro-N-(cyclopropanecarbonyl)-4-methylanilino]-2-methylpropanoic acid
CID 82321286
3-(N-[(2R)-oxolane-2-carbonyl]anilino)propanoic acid
CID 93332713
2-methyl-3-(oxolane-2-carbonylamino)propanoic acid
CID 53211445
(2S)-N-(3,5-dimethylphenyl)oxolane-2-carboxamide
CID 7923565
2-methyl-3-[[(2R)-oxolane-2-carbonyl]amino]propanoic acid
CID 104855649

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-N-(oxolane-2-carbonyl)anilino]-2-methylpropanoic acid?
The IUPAC name of 3-[3,5-dimethyl-N-(oxolane-2-carbonyl)anilino]-2-methylpropanoic acid (CID 82321467) is 3-[3,5-dimethyl-N-(oxolane-2-carbonyl)anilino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3,5-dimethyl-N-(oxolane-2-carbonyl)anilino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3,5-dimethyl-N-(oxolane-2-carbonyl)anilino]-2-methylpropanoic acid is Cc1cc(C)cc(N(CC(C)C(=O)O)C(=O)C2CCCO2)c1.
What is the InChIKey of 3-[3,5-dimethyl-N-(oxolane-2-carbonyl)anilino]-2-methylpropanoic acid?
The InChIKey is VOMHTNJPRDBSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-11-7-12(2)9-14(8-11)18(10-13(3)17(20)21)16(19)15-5-4-6-22-15/h7-9,13,15H,4-6,10H2,1-3H3,(H,20,21).
What are the key properties of 3-[3,5-dimethyl-N-(oxolane-2-carbonyl)anilino]-2-methylpropanoic acid?
3-[3,5-dimethyl-N-(oxolane-2-carbonyl)anilino]-2-methylpropanoic acid has a molecular weight of 305.37 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-N-(oxolane-2-carbonyl)anilino]-2-methylpropanoic acid is sourced from PubChem (CID 82321467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).