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

C17H19NO2S — CID 6994666

IUPACbenzyl (2R)-2-amino-3-benzylsulfanylpropanoate
SMILESN[C@@H](CSCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H19NO2S/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/t16-/m0/s1
InChIKeyRWISUDSSXJFKIY-INIZCTEOSA-N
MW301.41 g/mol
LogP2.99
Rot. Bonds7

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

benzyl (2R)-2-amino-3-benzylsulfanylpropanoate (PubChem CID 6994666) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is benzyl (2R)-2-amino-3-benzylsulfanylpropanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-amino-3-benzylsulfanylpropanoate
PubChem CID6994666
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Namebenzyl (2R)-2-amino-3-benzylsulfanylpropanoate
SMILESN[C@@H](CSCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H19NO2S/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/t16-/m0/s1
InChIKeyRWISUDSSXJFKIY-INIZCTEOSA-N
XLogP2.99
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.99
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?
The IUPAC name of benzyl (2R)-2-amino-3-benzylsulfanylpropanoate (CID 6994666) is benzyl (2R)-2-amino-3-benzylsulfanylpropanoate.
What is the SMILES notation for benzyl (2R)-2-amino-3-benzylsulfanylpropanoate?
The canonical SMILES for benzyl (2R)-2-amino-3-benzylsulfanylpropanoate is N[C@@H](CSCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-amino-3-benzylsulfanylpropanoate?
The InChIKey is RWISUDSSXJFKIY-INIZCTEOSA-N. The full InChI is InChI=1S/C17H19NO2S/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/t16-/m0/s1.
What are the key properties of benzyl (2R)-2-amino-3-benzylsulfanylpropanoate?
benzyl (2R)-2-amino-3-benzylsulfanylpropanoate has a molecular weight of 301.41 g/mol, XLogP of 2.99, 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 is sourced from PubChem (CID 6994666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).