ethyl (2S)-2-amino-4-phenylbutanoate;hydrochloride

C12H18ClNO2 — CID 2734606

IUPACethyl (2S)-2-amino-4-phenylbutanoate;hydrochloride
SMILESCCOC(=O)[C@@H](N)CCc1ccccc1.Cl
InChIInChI=1S/C12H17NO2.ClH/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10;/h3-7,11H,2,8-9,13H2,1H3;1H/t11-;/m0./s1
InChIKeyPTFKZMFFSIYCOV-MERQFXBCSA-N
MW243.73 g/mol
LogP1.93
Rot. Bonds5

About ethyl (2S)-2-amino-4-phenylbutanoate;hydrochloride

ethyl (2S)-2-amino-4-phenylbutanoate;hydrochloride (PubChem CID 2734606) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is ethyl (2S)-2-amino-4-phenylbutanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (2S)-2-amino-4-phenylbutanoate;hydrochloride
PubChem CID2734606
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Nameethyl (2S)-2-amino-4-phenylbutanoate;hydrochloride
SMILESCCOC(=O)[C@@H](N)CCc1ccccc1.Cl
InChIInChI=1S/C12H17NO2.ClH/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10;/h3-7,11H,2,8-9,13H2,1H3;1H/t11-;/m0./s1
InChIKeyPTFKZMFFSIYCOV-MERQFXBCSA-N
XLogP1.93
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-4-phenylbutanoate;hydrochloride?
The IUPAC name of ethyl (2S)-2-amino-4-phenylbutanoate;hydrochloride (CID 2734606) is ethyl (2S)-2-amino-4-phenylbutanoate;hydrochloride.
What is the SMILES notation for ethyl (2S)-2-amino-4-phenylbutanoate;hydrochloride?
The canonical SMILES for ethyl (2S)-2-amino-4-phenylbutanoate;hydrochloride is CCOC(=O)[C@@H](N)CCc1ccccc1.Cl.
What is the InChIKey of ethyl (2S)-2-amino-4-phenylbutanoate;hydrochloride?
The InChIKey is PTFKZMFFSIYCOV-MERQFXBCSA-N. The full InChI is InChI=1S/C12H17NO2.ClH/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10;/h3-7,11H,2,8-9,13H2,1H3;1H/t11-;/m0./s1.
What are the key properties of ethyl (2S)-2-amino-4-phenylbutanoate;hydrochloride?
ethyl (2S)-2-amino-4-phenylbutanoate;hydrochloride has a molecular weight of 243.73 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-4-phenylbutanoate;hydrochloride is sourced from PubChem (CID 2734606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).