tert-butyl (2S)-2-amino-2-(3-methoxyphenyl)propanoate

C14H21NO3 — CID 134951656

IUPACtert-butyl (2S)-2-amino-2-(3-methoxyphenyl)propanoate
SMILESCOc1cccc([C@](C)(N)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H21NO3/c1-13(2,3)18-12(16)14(4,15)10-7-6-8-11(9-10)17-5/h6-9H,15H2,1-5H3/t14-/m0/s1
InChIKeyIQMJGEUOSSPGDW-AWEZNQCLSA-N
MW251.33 g/mol
LogP2.21
Rot. Bonds3

About tert-butyl (2S)-2-amino-2-(3-methoxyphenyl)propanoate

tert-butyl (2S)-2-amino-2-(3-methoxyphenyl)propanoate (PubChem CID 134951656) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-2-(3-methoxyphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-amino-2-(3-methoxyphenyl)propanoate
PubChem CID134951656
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nametert-butyl (2S)-2-amino-2-(3-methoxyphenyl)propanoate
SMILESCOc1cccc([C@](C)(N)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H21NO3/c1-13(2,3)18-12(16)14(4,15)10-7-6-8-11(9-10)17-5/h6-9H,15H2,1-5H3/t14-/m0/s1
InChIKeyIQMJGEUOSSPGDW-AWEZNQCLSA-N
XLogP2.21
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-amino-2-(3-methoxyphenyl)propanoate?
The IUPAC name of tert-butyl (2S)-2-amino-2-(3-methoxyphenyl)propanoate (CID 134951656) is tert-butyl (2S)-2-amino-2-(3-methoxyphenyl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-amino-2-(3-methoxyphenyl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-amino-2-(3-methoxyphenyl)propanoate is COc1cccc([C@](C)(N)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (2S)-2-amino-2-(3-methoxyphenyl)propanoate?
The InChIKey is IQMJGEUOSSPGDW-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H21NO3/c1-13(2,3)18-12(16)14(4,15)10-7-6-8-11(9-10)17-5/h6-9H,15H2,1-5H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-amino-2-(3-methoxyphenyl)propanoate?
tert-butyl (2S)-2-amino-2-(3-methoxyphenyl)propanoate has a molecular weight of 251.33 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-amino-2-(3-methoxyphenyl)propanoate is sourced from PubChem (CID 134951656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).