propan-2-yl (2S)-2-amino-3-phenylpropanoate;hydrochloride

C12H18ClNO2 — CID 15599949

IUPACpropan-2-yl (2S)-2-amino-3-phenylpropanoate;hydrochloride
SMILESCC(C)OC(=O)[C@@H](N)Cc1ccccc1.Cl
InChIInChI=1S/C12H17NO2.ClH/c1-9(2)15-12(14)11(13)8-10-6-4-3-5-7-10;/h3-7,9,11H,8,13H2,1-2H3;1H/t11-;/m0./s1
InChIKeyIZNCNDSZTRKDQH-MERQFXBCSA-N
MW243.73 g/mol
LogP1.93
Rot. Bonds4

About propan-2-yl (2S)-2-amino-3-phenylpropanoate;hydrochloride

propan-2-yl (2S)-2-amino-3-phenylpropanoate;hydrochloride (PubChem CID 15599949) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is propan-2-yl (2S)-2-amino-3-phenylpropanoate;hydrochloride.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-amino-3-phenylpropanoate;hydrochloride
PubChem CID15599949
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Namepropan-2-yl (2S)-2-amino-3-phenylpropanoate;hydrochloride
SMILESCC(C)OC(=O)[C@@H](N)Cc1ccccc1.Cl
InChIInChI=1S/C12H17NO2.ClH/c1-9(2)15-12(14)11(13)8-10-6-4-3-5-7-10;/h3-7,9,11H,8,13H2,1-2H3;1H/t11-;/m0./s1
InChIKeyIZNCNDSZTRKDQH-MERQFXBCSA-N
XLogP1.93
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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 propan-2-yl (2S)-2-amino-3-phenylpropanoate;hydrochloride?
The IUPAC name of propan-2-yl (2S)-2-amino-3-phenylpropanoate;hydrochloride (CID 15599949) is propan-2-yl (2S)-2-amino-3-phenylpropanoate;hydrochloride.
What is the SMILES notation for propan-2-yl (2S)-2-amino-3-phenylpropanoate;hydrochloride?
The canonical SMILES for propan-2-yl (2S)-2-amino-3-phenylpropanoate;hydrochloride is CC(C)OC(=O)[C@@H](N)Cc1ccccc1.Cl.
What is the InChIKey of propan-2-yl (2S)-2-amino-3-phenylpropanoate;hydrochloride?
The InChIKey is IZNCNDSZTRKDQH-MERQFXBCSA-N. The full InChI is InChI=1S/C12H17NO2.ClH/c1-9(2)15-12(14)11(13)8-10-6-4-3-5-7-10;/h3-7,9,11H,8,13H2,1-2H3;1H/t11-;/m0./s1.
What are the key properties of propan-2-yl (2S)-2-amino-3-phenylpropanoate;hydrochloride?
propan-2-yl (2S)-2-amino-3-phenylpropanoate;hydrochloride has a molecular weight of 243.73 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-amino-3-phenylpropanoate;hydrochloride is sourced from PubChem (CID 15599949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).