3-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,4-dimethylanilino]propanoic acid

C17H22N2O3 — CID 82319513

IUPAC3-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,4-dimethylanilino]propanoic acid
SMILESCc1ccc(N(CCC(=O)O)Cc2c(C)noc2C)c(C)c1
InChIInChI=1S/C17H22N2O3/c1-11-5-6-16(12(2)9-11)19(8-7-17(20)21)10-15-13(3)18-22-14(15)4/h5-6,9H,7-8,10H2,1-4H3,(H,20,21)
InChIKeyCYRWMKNBWWYPPJ-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.39
Rot. Bonds6

About 3-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,4-dimethylanilino]propanoic acid

3-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,4-dimethylanilino]propanoic acid (PubChem CID 82319513) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,4-dimethylanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,4-dimethylanilino]propanoic acid
PubChem CID82319513
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name3-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,4-dimethylanilino]propanoic acid
SMILESCc1ccc(N(CCC(=O)O)Cc2c(C)noc2C)c(C)c1
InChIInChI=1S/C17H22N2O3/c1-11-5-6-16(12(2)9-11)19(8-7-17(20)21)10-15-13(3)18-22-14(15)4/h5-6,9H,7-8,10H2,1-4H3,(H,20,21)
InChIKeyCYRWMKNBWWYPPJ-UHFFFAOYSA-N
XLogP3.39
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(N-[2-(diethylamino)-2-oxoethyl]-2,4-dimethylanilino)propanoic acid
CID 95529084
2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[(2,4-dimethylphenyl)methyl]acetamide
CID 154880534
3-[N-(2-carboxyethyl)-2,5-dimethylanilino]propanoic acid
CID 19706421
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-(4-methyl-2-pyridinyl)amino]-2-methylpropanoic acid
CID 82319525
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-3-oxopropanoic acid
CID 62231610
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-N-(2,6-dimethylphenyl)acetamide
CID 38302891
3-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid
CID 28764970
3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2,5-dimethylphenyl)propanoic acid
CID 82140292
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,4-dimethylaniline
CID 28780736
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-(2-methylcyclohexyl)amino]propanoic acid
CID 82329686
3-[2-methyl-N-(1,2-oxazol-5-ylmethyl)anilino]propanoic acid
CID 60839934
3-[4-bromo-N-(carboxymethyl)-2-methylanilino]propanoic acid
CID 117013376

Frequently Asked Questions

What is the IUPAC name of 3-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,4-dimethylanilino]propanoic acid?
The IUPAC name of 3-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,4-dimethylanilino]propanoic acid (CID 82319513) is 3-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,4-dimethylanilino]propanoic acid.
What is the SMILES notation for 3-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,4-dimethylanilino]propanoic acid?
The canonical SMILES for 3-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,4-dimethylanilino]propanoic acid is Cc1ccc(N(CCC(=O)O)Cc2c(C)noc2C)c(C)c1.
What is the InChIKey of 3-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,4-dimethylanilino]propanoic acid?
The InChIKey is CYRWMKNBWWYPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-11-5-6-16(12(2)9-11)19(8-7-17(20)21)10-15-13(3)18-22-14(15)4/h5-6,9H,7-8,10H2,1-4H3,(H,20,21).
What are the key properties of 3-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,4-dimethylanilino]propanoic acid?
3-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,4-dimethylanilino]propanoic acid has a molecular weight of 302.37 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,4-dimethylanilino]propanoic acid is sourced from PubChem (CID 82319513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).