ethenyl (2S)-2-amino-3-phenylpropanoate;hydrochloride

C11H14ClNO2 — CID 90679315

IUPACethenyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
SMILESC=COC(=O)[C@@H](N)Cc1ccccc1.Cl
InChIInChI=1S/C11H13NO2.ClH/c1-2-14-11(13)10(12)8-9-6-4-3-5-7-9;/h2-7,10H,1,8,12H2;1H/t10-;/m0./s1
InChIKeyVOUAHBWHUIMTCZ-PPHPATTJSA-N
MW227.69 g/mol
LogP1.66
Rot. Bonds4

About ethenyl (2S)-2-amino-3-phenylpropanoate;hydrochloride

ethenyl (2S)-2-amino-3-phenylpropanoate;hydrochloride (PubChem CID 90679315) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is ethenyl (2S)-2-amino-3-phenylpropanoate;hydrochloride.

Molecular Properties

Compound Nameethenyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
PubChem CID90679315
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Nameethenyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
SMILESC=COC(=O)[C@@H](N)Cc1ccccc1.Cl
InChIInChI=1S/C11H13NO2.ClH/c1-2-14-11(13)10(12)8-9-6-4-3-5-7-9;/h2-7,10H,1,8,12H2;1H/t10-;/m0./s1
InChIKeyVOUAHBWHUIMTCZ-PPHPATTJSA-N
XLogP1.66
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl (2S)-2-amino-3-phenylpropanoate;hydrochloride?
The IUPAC name of ethenyl (2S)-2-amino-3-phenylpropanoate;hydrochloride (CID 90679315) is ethenyl (2S)-2-amino-3-phenylpropanoate;hydrochloride.
What is the SMILES notation for ethenyl (2S)-2-amino-3-phenylpropanoate;hydrochloride?
The canonical SMILES for ethenyl (2S)-2-amino-3-phenylpropanoate;hydrochloride is C=COC(=O)[C@@H](N)Cc1ccccc1.Cl.
What is the InChIKey of ethenyl (2S)-2-amino-3-phenylpropanoate;hydrochloride?
The InChIKey is VOUAHBWHUIMTCZ-PPHPATTJSA-N. The full InChI is InChI=1S/C11H13NO2.ClH/c1-2-14-11(13)10(12)8-9-6-4-3-5-7-9;/h2-7,10H,1,8,12H2;1H/t10-;/m0./s1.
What are the key properties of ethenyl (2S)-2-amino-3-phenylpropanoate;hydrochloride?
ethenyl (2S)-2-amino-3-phenylpropanoate;hydrochloride has a molecular weight of 227.69 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl (2S)-2-amino-3-phenylpropanoate;hydrochloride is sourced from PubChem (CID 90679315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).