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

C11H13ClN2O2 — CID 90679316

IUPACcyanomethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
SMILESCl.N#CCOC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C11H12N2O2.ClH/c12-6-7-15-11(14)10(13)8-9-4-2-1-3-5-9;/h1-5,10H,7-8,13H2;1H/t10-;/m0./s1
InChIKeyVYCLTDLRWROAKZ-PPHPATTJSA-N
MW240.69 g/mol
LogP1.04
Rot. Bonds4

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

cyanomethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride (PubChem CID 90679316) has the molecular formula C11H13ClN2O2 and a molecular weight of 240.69 g/mol. Its IUPAC name is cyanomethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride.

Molecular Properties

Compound Namecyanomethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
PubChem CID90679316
Molecular FormulaC11H13ClN2O2
Molecular Weight240.69 g/mol
Exact Mass240.07
IUPAC Namecyanomethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
SMILESCl.N#CCOC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C11H12N2O2.ClH/c12-6-7-15-11(14)10(13)8-9-4-2-1-3-5-9;/h1-5,10H,7-8,13H2;1H/t10-;/m0./s1
InChIKeyVYCLTDLRWROAKZ-PPHPATTJSA-N
XLogP1.04
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride?
The IUPAC name of cyanomethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride (CID 90679316) is cyanomethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride.
What is the SMILES notation for cyanomethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride?
The canonical SMILES for cyanomethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride is Cl.N#CCOC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of cyanomethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride?
The InChIKey is VYCLTDLRWROAKZ-PPHPATTJSA-N. The full InChI is InChI=1S/C11H12N2O2.ClH/c12-6-7-15-11(14)10(13)8-9-4-2-1-3-5-9;/h1-5,10H,7-8,13H2;1H/t10-;/m0./s1.
What are the key properties of cyanomethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride?
cyanomethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride has a molecular weight of 240.69 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride is sourced from PubChem (CID 90679316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).