tert-butyl 2-amino-3-(2,6-dimethylphenyl)propanoate

C15H23NO2 — CID 83225158

IUPACtert-butyl 2-amino-3-(2,6-dimethylphenyl)propanoate
SMILESCc1cccc(C)c1CC(N)C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO2/c1-10-7-6-8-11(2)12(10)9-13(16)14(17)18-15(3,4)5/h6-8,13H,9,16H2,1-5H3
InChIKeyCYKRBNLJTMWHEL-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.51
Rot. Bonds3

About tert-butyl 2-amino-3-(2,6-dimethylphenyl)propanoate

tert-butyl 2-amino-3-(2,6-dimethylphenyl)propanoate (PubChem CID 83225158) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is tert-butyl 2-amino-3-(2,6-dimethylphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-3-(2,6-dimethylphenyl)propanoate
PubChem CID83225158
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Nametert-butyl 2-amino-3-(2,6-dimethylphenyl)propanoate
SMILESCc1cccc(C)c1CC(N)C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO2/c1-10-7-6-8-11(2)12(10)9-13(16)14(17)18-15(3,4)5/h6-8,13H,9,16H2,1-5H3
InChIKeyCYKRBNLJTMWHEL-UHFFFAOYSA-N
XLogP2.51
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
CID 138718458
tert-butyl (2R)-2-amino-3-(2-methylphenyl)propanoate
CID 134989278
(2R)-2-amino-3-(2,6-dimethylphenyl)propanoic acid;hydrochloride
CID 154728811
tert-butyl (2S)-2-amino-3-(2-chlorophenyl)propanoate
CID 54222459
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate
CID 54165475
tert-butyl 2-amino-3-(4-phenylphenyl)propanoate;hydrochloride
CID 141206452
(2R,3R)-3-amino-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95475905
tert-butyl 2-amino-3-(5-ethylthiophen-2-yl)propanoate
CID 83226704
tert-butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10857989
ditert-butyl 2-(2-methylphenyl)propanedioate
CID 11120338
tert-butyl 2-amino-3-(3,4-dichlorophenyl)propanoate
CID 83226012
tert-butyl (2S)-2-amino-3-phenoxypropanoate
CID 163342114

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-(2,6-dimethylphenyl)propanoate?
The IUPAC name of tert-butyl 2-amino-3-(2,6-dimethylphenyl)propanoate (CID 83225158) is tert-butyl 2-amino-3-(2,6-dimethylphenyl)propanoate.
What is the SMILES notation for tert-butyl 2-amino-3-(2,6-dimethylphenyl)propanoate?
The canonical SMILES for tert-butyl 2-amino-3-(2,6-dimethylphenyl)propanoate is Cc1cccc(C)c1CC(N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-amino-3-(2,6-dimethylphenyl)propanoate?
The InChIKey is CYKRBNLJTMWHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-10-7-6-8-11(2)12(10)9-13(16)14(17)18-15(3,4)5/h6-8,13H,9,16H2,1-5H3.
What are the key properties of tert-butyl 2-amino-3-(2,6-dimethylphenyl)propanoate?
tert-butyl 2-amino-3-(2,6-dimethylphenyl)propanoate has a molecular weight of 249.35 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-(2,6-dimethylphenyl)propanoate is sourced from PubChem (CID 83225158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).