benzyl (2R)-2-amino-3-benzylsulfanylpropanoate;hydrochloride

C17H20ClNO2S — CID 53249974

IUPACbenzyl (2R)-2-amino-3-benzylsulfanylpropanoate;hydrochloride
SMILESCl.N[C@@H](CSCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H19NO2S.ClH/c18-16(13-21-12-15-9-5-2-6-10-15)17(19)20-11-14-7-3-1-4-8-14;/h1-10,16H,11-13,18H2;1H/t16-;/m0./s1
InChIKeySKFOKVOZXZYMAU-NTISSMGPSA-N
MW337.87 g/mol
LogP3.41
Rot. Bonds7

About benzyl (2R)-2-amino-3-benzylsulfanylpropanoate;hydrochloride

benzyl (2R)-2-amino-3-benzylsulfanylpropanoate;hydrochloride (PubChem CID 53249974) has the molecular formula C17H20ClNO2S and a molecular weight of 337.87 g/mol. Its IUPAC name is benzyl (2R)-2-amino-3-benzylsulfanylpropanoate;hydrochloride.

Molecular Properties

Compound Namebenzyl (2R)-2-amino-3-benzylsulfanylpropanoate;hydrochloride
PubChem CID53249974
Molecular FormulaC17H20ClNO2S
Molecular Weight337.87 g/mol
Exact Mass337.09
IUPAC Namebenzyl (2R)-2-amino-3-benzylsulfanylpropanoate;hydrochloride
SMILESCl.N[C@@H](CSCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H19NO2S.ClH/c18-16(13-21-12-15-9-5-2-6-10-15)17(19)20-11-14-7-3-1-4-8-14;/h1-10,16H,11-13,18H2;1H/t16-;/m0./s1
InChIKeySKFOKVOZXZYMAU-NTISSMGPSA-N
XLogP3.41
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.87
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-amino-3-benzylsulfanylpropanoate;hydrochloride?
The IUPAC name of benzyl (2R)-2-amino-3-benzylsulfanylpropanoate;hydrochloride (CID 53249974) is benzyl (2R)-2-amino-3-benzylsulfanylpropanoate;hydrochloride.
What is the SMILES notation for benzyl (2R)-2-amino-3-benzylsulfanylpropanoate;hydrochloride?
The canonical SMILES for benzyl (2R)-2-amino-3-benzylsulfanylpropanoate;hydrochloride is Cl.N[C@@H](CSCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-amino-3-benzylsulfanylpropanoate;hydrochloride?
The InChIKey is SKFOKVOZXZYMAU-NTISSMGPSA-N. The full InChI is InChI=1S/C17H19NO2S.ClH/c18-16(13-21-12-15-9-5-2-6-10-15)17(19)20-11-14-7-3-1-4-8-14;/h1-10,16H,11-13,18H2;1H/t16-;/m0./s1.
What are the key properties of benzyl (2R)-2-amino-3-benzylsulfanylpropanoate;hydrochloride?
benzyl (2R)-2-amino-3-benzylsulfanylpropanoate;hydrochloride has a molecular weight of 337.87 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-amino-3-benzylsulfanylpropanoate;hydrochloride is sourced from PubChem (CID 53249974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).