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

C16H18ClNO2 — CID 12636208

IUPACbenzyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
SMILESCl.N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C16H17NO2.ClH/c17-15(11-13-7-3-1-4-8-13)16(18)19-12-14-9-5-2-6-10-14;/h1-10,15H,11-12,17H2;1H/t15-;/m0./s1
InChIKeyCEXFHIYDTRNBJD-RSAXXLAASA-N
MW291.78 g/mol
LogP2.72
Rot. Bonds5

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

benzyl (2S)-2-amino-3-phenylpropanoate;hydrochloride (PubChem CID 12636208) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is benzyl (2S)-2-amino-3-phenylpropanoate;hydrochloride.

Molecular Properties

Compound Namebenzyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
PubChem CID12636208
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Namebenzyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
SMILESCl.N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C16H17NO2.ClH/c17-15(11-13-7-3-1-4-8-13)16(18)19-12-14-9-5-2-6-10-14;/h1-10,15H,11-12,17H2;1H/t15-;/m0./s1
InChIKeyCEXFHIYDTRNBJD-RSAXXLAASA-N
XLogP2.72
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-amino-3-phenylpropanoate;hydrochloride?
The IUPAC name of benzyl (2S)-2-amino-3-phenylpropanoate;hydrochloride (CID 12636208) is benzyl (2S)-2-amino-3-phenylpropanoate;hydrochloride.
What is the SMILES notation for benzyl (2S)-2-amino-3-phenylpropanoate;hydrochloride?
The canonical SMILES for benzyl (2S)-2-amino-3-phenylpropanoate;hydrochloride is Cl.N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-amino-3-phenylpropanoate;hydrochloride?
The InChIKey is CEXFHIYDTRNBJD-RSAXXLAASA-N. The full InChI is InChI=1S/C16H17NO2.ClH/c17-15(11-13-7-3-1-4-8-13)16(18)19-12-14-9-5-2-6-10-14;/h1-10,15H,11-12,17H2;1H/t15-;/m0./s1.
What are the key properties of benzyl (2S)-2-amino-3-phenylpropanoate;hydrochloride?
benzyl (2S)-2-amino-3-phenylpropanoate;hydrochloride has a molecular weight of 291.78 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-amino-3-phenylpropanoate;hydrochloride is sourced from PubChem (CID 12636208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).