tert-butyl (2S)-2-amino-3-(4-methylphenyl)butanoate

C15H23NO2 — CID 138660183

IUPACtert-butyl (2S)-2-amino-3-(4-methylphenyl)butanoate
SMILESCc1ccc(C(C)[C@H](N)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H23NO2/c1-10-6-8-12(9-7-10)11(2)13(16)14(17)18-15(3,4)5/h6-9,11,13H,16H2,1-5H3/t11?,13-/m0/s1
InChIKeyUWMMOMYAOJTRIM-YUZLPWPTSA-N
MW249.35 g/mol
LogP2.77
Rot. Bonds3

About tert-butyl (2S)-2-amino-3-(4-methylphenyl)butanoate

tert-butyl (2S)-2-amino-3-(4-methylphenyl)butanoate (PubChem CID 138660183) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-3-(4-methylphenyl)butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-amino-3-(4-methylphenyl)butanoate
PubChem CID138660183
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Nametert-butyl (2S)-2-amino-3-(4-methylphenyl)butanoate
SMILESCc1ccc(C(C)[C@H](N)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H23NO2/c1-10-6-8-12(9-7-10)11(2)13(16)14(17)18-15(3,4)5/h6-9,11,13H,16H2,1-5H3/t11?,13-/m0/s1
InChIKeyUWMMOMYAOJTRIM-YUZLPWPTSA-N
XLogP2.77
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 ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-amino-3-(4-methylphenyl)butanoate?
The IUPAC name of tert-butyl (2S)-2-amino-3-(4-methylphenyl)butanoate (CID 138660183) is tert-butyl (2S)-2-amino-3-(4-methylphenyl)butanoate.
What is the SMILES notation for tert-butyl (2S)-2-amino-3-(4-methylphenyl)butanoate?
The canonical SMILES for tert-butyl (2S)-2-amino-3-(4-methylphenyl)butanoate is Cc1ccc(C(C)[C@H](N)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S)-2-amino-3-(4-methylphenyl)butanoate?
The InChIKey is UWMMOMYAOJTRIM-YUZLPWPTSA-N. The full InChI is InChI=1S/C15H23NO2/c1-10-6-8-12(9-7-10)11(2)13(16)14(17)18-15(3,4)5/h6-9,11,13H,16H2,1-5H3/t11?,13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-amino-3-(4-methylphenyl)butanoate?
tert-butyl (2S)-2-amino-3-(4-methylphenyl)butanoate has a molecular weight of 249.35 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-amino-3-(4-methylphenyl)butanoate is sourced from PubChem (CID 138660183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).