tert-butyl (2S)-2-amino-3-phenylpropanoate;hydrochloride

C13H20ClNO2 — CID 11459563

IUPACtert-butyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
SMILESCC(C)(C)OC(=O)[C@@H](N)Cc1ccccc1.Cl
InChIInChI=1S/C13H19NO2.ClH/c1-13(2,3)16-12(15)11(14)9-10-7-5-4-6-8-10;/h4-8,11H,9,14H2,1-3H3;1H/t11-;/m0./s1
InChIKeyFDMCEXDXULPJPG-MERQFXBCSA-N
MW257.76 g/mol
LogP2.32
Rot. Bonds3

About tert-butyl (2S)-2-amino-3-phenylpropanoate;hydrochloride

tert-butyl (2S)-2-amino-3-phenylpropanoate;hydrochloride (PubChem CID 11459563) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-3-phenylpropanoate;hydrochloride.

Molecular Properties

Compound Nametert-butyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
PubChem CID11459563
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Nametert-butyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
SMILESCC(C)(C)OC(=O)[C@@H](N)Cc1ccccc1.Cl
InChIInChI=1S/C13H19NO2.ClH/c1-13(2,3)16-12(15)11(14)9-10-7-5-4-6-8-10;/h4-8,11H,9,14H2,1-3H3;1H/t11-;/m0./s1
InChIKeyFDMCEXDXULPJPG-MERQFXBCSA-N
XLogP2.32
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.32
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-phenylpropanoate;hydrochloride?
The IUPAC name of tert-butyl (2S)-2-amino-3-phenylpropanoate;hydrochloride (CID 11459563) is tert-butyl (2S)-2-amino-3-phenylpropanoate;hydrochloride.
What is the SMILES notation for tert-butyl (2S)-2-amino-3-phenylpropanoate;hydrochloride?
The canonical SMILES for tert-butyl (2S)-2-amino-3-phenylpropanoate;hydrochloride is CC(C)(C)OC(=O)[C@@H](N)Cc1ccccc1.Cl.
What is the InChIKey of tert-butyl (2S)-2-amino-3-phenylpropanoate;hydrochloride?
The InChIKey is FDMCEXDXULPJPG-MERQFXBCSA-N. The full InChI is InChI=1S/C13H19NO2.ClH/c1-13(2,3)16-12(15)11(14)9-10-7-5-4-6-8-10;/h4-8,11H,9,14H2,1-3H3;1H/t11-;/m0./s1.
What are the key properties of tert-butyl (2S)-2-amino-3-phenylpropanoate;hydrochloride?
tert-butyl (2S)-2-amino-3-phenylpropanoate;hydrochloride has a molecular weight of 257.76 g/mol, XLogP of 2.32, 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-phenylpropanoate;hydrochloride is sourced from PubChem (CID 11459563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).